LITHOCHOLIC ACID(434-13-9) MS
Product NameLITHOCHOLIC ACID
CAS434-13-9
Molecular FormulaC24H40O3
Molecular Weight376.57
InChIInChI=1/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/s3
InChIKey SMEROWZSTRWXGI-JAXCTBHCNA-N
Smiles[C@@]12([H])CC[C@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])CC[C@@]21[H] |&1:0,4,5,12,16,18,22,25,29,r|
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MassMS-NW-2138 3alpha-hydroxy-5beta-cholan-24-oic acid C24H40O3 (Mass of molecular ion: 376)
Source Temperature: 200 °C Sample Temperature: 250 °C Direct, 75 eV
14.0 1.4 15.0 2.2 17.0 12.4 18.0 57.6 26.0 4.5 27.0 18.6 28.0 18.9 29.0 28.2 31.0 1.8 32.0 1.2 38.0 1.3 39.0 19.1 40.0 4.9 41.0 64.5 42.0 5.2 43.0 15.4 44.0 5.0 45.0 2.4 50.0 1.5 51.0 4.7 52.0 2.7 53.0 22.0 54.0 8.4 55.0 86.0 56.0 5.3 57.0 6.3 59.0 5.6 60.0 3.5 63.0 1.4 65.0 11.1 66.0 4.9 67.0 67.9 68.0 15.5 69.0 28.1 70.0 2.3 71.0 3.1 72.0 1.0 73.0 1.9 77.0 29.8 78.0 8.2 79.0 70.8 80.0 18.5 81.0 95.0 82.0 14.3 83.0 19.3 84.0 2.0 85.0 6.3 86.0 1.0 87.0 1.1 89.0 1.0 91.0 62.3 92.0 16.6 93.0 87.9 94.0 43.6 95.0 84.8 96.0 10.3 97.0 11.5 98.0 2.1 99.0 2.9 101.0 5.5 102.0 1.6 103.0 3.0 104.0 5.0 105.0 59.4 106.0 42.9 107.0 85.4 108.0 82.1 109.0 56.6 110.0 8.5 111.0 10.3 112.0 1.8 115.0 6.0 116.0 2.2 117.0 12.7 118.0 8.9 119.0 40.1 120.0 32.4 121.0 54.7 122.0 25.4 123.0 23.8 124.0 7.9 125.0 4.4 127.0 4.4 128.0 5.4 129.0 7.2 130.0 3.8 131.0 19.6 132.0 8.3 133.0 37.0 134.0 34.5 135.0 50.8 136.0 10.8 137.0 6.1 138.0 1.6 139.0 1.5 140.0 3.0 141.0 4.5 142.0 3.6 143.0 6.9 144.0 4.8 145.0 33.0 146.0 11.3 147.0 66.0 148.0 23.0 149.0 34.0 150.0 6.1 151.0 4.5 152.0 1.2 153.0 2.5 154.0 1.3 155.0 3.4 156.0 2.6 157.0 6.6 158.0 4.8 159.0 25.0 160.0 18.4 161.0 62.2 162.0 30.8 163.0 19.3 164.0 4.2 165.0 8.5 166.0 2.0 167.0 3.1 168.0 1.2 169.0 2.4 170.0 1.5 171.0 4.6 172.0 3.9 173.0 18.8 174.0 11.7 175.0 25.4 176.0 21.5 177.0 11.7 178.0 4.4 179.0 3.0 180.0 1.4 181.0 7.4 182.0 1.5 183.0 2.3 184.0 1.4 185.0 4.5 186.0 2.1 187.0 13.7 188.0 9.0 189.0 12.0 190.0 3.2 191.0 3.2 192.0 1.3 193.0 3.2 194.0 8.4 195.0 9.1 196.0 2.5 197.0 4.2 198.0 1.7 199.0 6.3 200.0 2.9 201.0 23.8 202.0 11.3 203.0 33.0 204.0 6.4 205.0 1.8 207.0 4.3 208.0 4.3 209.0 2.7 210.0 1.1 211.0 2.7 212.0 2.3 213.0 6.7 214.0 5.4 215.0 100.0 216.0 37.2 217.0 21.8 218.0 7.3 219.0 2.8 220.0 1.0 221.0 3.3 222.0 1.5 223.0 2.2 224.0 1.2 225.0 1.7 226.0 1.7 227.0 3.9 228.0 3.4 229.0 12.8 230.0 38.9 231.0 15.8 232.0 4.1 233.0 5.3 234.0 3.1 235.0 8.7 236.0 3.0 237.0 2.1 238.0 1.4 239.0 1.9 240.0 1.2 241.0 4.1 242.0 4.3 243.0 4.5 244.0 3.0 245.0 2.0 246.0 1.5 247.0 3.2 248.0 17.5 249.0 11.1 250.0 6.7 251.0 3.5 252.0 1.4 253.0 3.0 254.0 2.2 255.0 26.2 256.0 9.9 257.0 51.7 258.0 12.4 259.0 2.2 261.0 2.2 262.0 7.4 263.0 7.8 264.0 2.7 265.0 1.9 266.0 1.2 267.0 1.7 268.0 2.2 269.0 4.3 270.0 2.7 271.0 2.9 272.0 1.0 273.0 1.5 275.0 4.1 276.0 4.0 277.0 1.5 280.0 1.2 281.0 1.6 282.0 2.1 283.0 3.2 284.0 6.9 285.0 6.2 286.0 7.3 287.0 2.8 288.0 2.2 289.0 9.4 290.0 3.3 291.0 1.1 295.0 1.2 296.0 1.1 297.0 3.6 298.0 3.3 299.0 2.0 300.0 1.1 301.0 4.1 302.0 5.8 303.0 11.2 304.0 34.1 305.0 8.5 306.0 1.6 307.0 3.6 308.0 1.4 310.0 1.1 312.0 3.2 313.0 1.0 314.0 1.2 315.0 1.9 316.0 8.6 317.0 6.6 318.0 2.0 320.0 1.1 322.0 3.7 323.0 2.0 324.0 1.3 325.0 7.8 326.0 1.9 329.0 1.7 330.0 1.3 338.0 1.5 340.0 9.7 341.0 3.8 342.0 1.3 343.0 41.0 344.0 10.9 345.0 3.0 356.0 2.9 357.0 1.4 358.0 95.2 359.0 23.6 360.0 4.9
in CDCl3
KBr disc
nujol mull
