Chenodeoxycholic acid(474-25-9) IR1
Product NameChenodeoxycholic acid
CAS474-25-9
Molecular FormulaC24H40O4
Molecular Weight392.57
InChIInChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/s3
InChIKey RUDATBOHQWOJDD-OLHLKPATNA-N
SmilesC1[C@@]2(C)C(C[C@H]([C@]3([H])[C@]2([H])CC[C@@]2(C)[C@@]3([H])CC[C@@H]2[C@H](C)CCC(O)=O)O)C[C@H](O)C1 |&1:1,5,6,8,12,14,18,19,28,r|
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MassMS-NW-2328 3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid C24H40O4 (Mass of molecular ion: 392)
Source Temperature: 260 °C Sample Temperature: 200 °C Direct, 75 eV
15.0 1.3 17.0 8.7 18.0 43.6 26.0 1.8 27.0 13.9 28.0 7.3 29.0 31.1 30.0 1.1 31.0 4.6 39.0 13.8 40.0 3.1 41.0 73.5 42.0 5.9 43.0 27.9 44.0 3.0 45.0 5.2 51.0 2.6 52.0 1.5 53.0 19.1 54.0 5.3 55.0 100.0 56.0 7.7 57.0 15.7 58.0 1.7 59.0 9.2 60.0 9.1 61.0 1.2 65.0 8.0 66.0 4.1 67.0 61.0 68.0 15.5 69.0 39.3 70.0 8.6 71.0 7.7 72.0 1.2 73.0 5.9 74.0 1.4 77.0 23.2 78.0 6.1 79.0 52.7 80.0 11.8 81.0 83.8 82.0 13.9 83.0 24.3 84.0 5.7 85.0 15.3 86.0 1.4 87.0 1.6 89.0 1.0 91.0 49.2 92.0 12.8 93.0 70.5 94.0 41.2 95.0 73.8 96.0 15.2 97.0 13.2 98.0 5.1 99.0 5.7 100.0 1.1 101.0 7.7 102.0 1.7 103.0 5.9 104.0 3.9 105.0 61.8 106.0 31.4 107.0 60.5 108.0 33.4 109.0 48.3 110.0 9.6 111.0 8.9 112.0 2.5 113.0 1.6 114.0 2.1 115.0 7.4 116.0 3.4 117.0 16.0 118.0 16.6 119.0 50.2 120.0 37.8 121.0 47.4 122.0 32.1 123.0 19.8 124.0 5.9 125.0 7.2 126.0 2.1 127.0 6.9 128.0 6.0 129.0 11.0 130.0 4.9 131.0 34.3 132.0 20.7 133.0 46.1 134.0 23.8 135.0 31.6 136.0 9.9 137.0 11.4 138.0 10.7 139.0 8.8 140.0 20.2 141.0 15.1 142.0 5.1 143.0 17.5 144.0 8.2 145.0 49.9 146.0 24.2 147.0 47.7 148.0 32.8 149.0 17.1 150.0 5.4 151.0 4.9 152.0 6.2 153.0 4.4 154.0 2.2 155.0 8.1 156.0 3.7 157.0 24.2 158.0 15.4 159.0 40.0 160.0 22.2 161.0 30.4 162.0 25.3 163.0 11.1 164.0 3.6 165.0 5.0 166.0 1.8 167.0 2.9 168.0 1.4 169.0 5.4 170.0 2.5 171.0 19.2 172.0 11.5 173.0 27.4 174.0 21.6 175.0 13.4 176.0 5.0 177.0 5.7 178.0 4.4 179.0 3.9 180.0 1.8 181.0 6.5 182.0 2.2 183.0 4.7 184.0 2.3 185.0 17.3 186.0 8.5 187.0 14.2 188.0 5.2 189.0 7.0 190.0 2.2 191.0 3.2 192.0 3.9 193.0 4.6 194.0 11.6 195.0 8.1 196.0 2.5 197.0 6.8 198.0 3.2 199.0 19.1 200.0 13.8 201.0 37.1 202.0 13.5 203.0 6.5 204.0 2.5 205.0 2.8 206.0 1.5 207.0 4.9 208.0 2.9 209.0 3.2 210.0 1.7 211.0 6.0 212.0 3.9 213.0 67.5 214.0 18.5 215.0 20.6 216.0 9.7 217.0 9.6 218.0 3.2 219.0 3.5 220.0 2.0 221.0 2.8 222.0 1.8 223.0 2.1 224.0 1.3 225.0 3.1 226.0 2.7 227.0 9.9 228.0 68.8 229.0 37.0 230.0 7.5 231.0 14.6 232.0 5.2 233.0 5.1 234.0 11.3 235.0 13.4 236.0 7.6 237.0 3.5 238.0 2.9 239.0 4.2 240.0 2.6 241.0 6.3 242.0 3.9 243.0 2.2 244.0 1.8 245.0 2.9 246.0 34.5 247.0 11.2 248.0 13.3 249.0 9.0 250.0 5.3 251.0 4.0 252.0 1.8 253.0 7.8 254.0 4.0 255.0 42.4 256.0 10.9 257.0 2.6 258.0 1.0 259.0 1.8 260.0 6.8 261.0 6.2 262.0 9.9 263.0 4.1 264.0 27.7 265.0 7.5 266.0 2.4 267.0 3.5 268.0 1.6 269.0 1.9 271.0 2.0 273.0 7.6 274.0 5.7 275.0 2.4 276.0 3.6 277.0 1.6 278.0 2.0 279.0 1.3 280.0 3.4 281.0 2.7 282.0 2.8 283.0 4.1 284.0 3.2 285.0 2.5 286.0 1.1 287.0 3.1 288.0 1.9 289.0 2.4 290.0 6.2 291.0 1.7 295.0 3.0 296.0 1.5 297.0 1.7 299.0 3.2 300.0 3.6 301.0 7.0 302.0 18.4 303.0 4.6 304.0 1.3 305.0 1.7 310.0 3.0 311.0 1.0 313.0 2.0 314.0 2.3 315.0 3.7 316.0 1.8 317.0 1.1 318.0 1.0 320.0 1.7 321.0 1.1 323.0 3.5 324.0 1.1 327.0 1.3 328.0 1.6 336.0 1.0 338.0 4.8 339.0 3.2 340.0 1.7 341.0 40.6 342.0 10.6 343.0 2.1 354.0 1.8 355.0 1.6 356.0 80.1 357.0 21.5 358.0 4.0 359.0 7.8 360.0 2.1 372.0 1.2 374.0 18.6 375.0 5.1 392.0 4.5 393.0 1.3
KBr disc
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