Glycocholic acid(475-31-0) MS
Product NameGlycocholic acid
CAS475-31-0
Molecular FormulaC26H43NO6
Molecular Weight465.63
InChIInChI=1/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/s3
InChIKey RFDAIACWWDREDC-NSPZZGDONA-N
SmilesO[C@@H]1C[C@]2([H])C[C@H](O)CC[C@]2(C)[C@@]2([H])C[C@H](O)[C@@]3([C@@]([H])([C@H](C)CCC(=O)NCC(=O)O)CC[C@@]3([H])[C@]12[H])C |&1:1,3,6,10,12,15,17,18,20,33,35,r|
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MassMS-NW-9122 N-(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)glycine C26H43NO6 (Mass of molecular ion: 465)
Source Temperature: 230 °C Sample Temperature: 220 °C Direct, 75 eV
17.0 1.3 18.0 6.9 27.0 1.2 28.0 3.5 29.0 3.1 30.0 7.6 32.0 1.5 39.0 1.3 41.0 6.3 42.0 1.9 43.0 6.4 44.0 5.5 53.0 1.7 55.0 11.8 56.0 1.7 57.0 2.5 58.0 1.8 59.0 1.3 67.0 6.7 68.0 1.3 69.0 4.4 71.0 3.3 73.0 4.5 74.0 1.3 76.0 5.3 77.0 3.1 79.0 8.0 80.0 1.4 81.0 12.5 82.0 1.7 83.0 5.0 84.0 1.5 85.0 2.0 86.0 2.7 89.0 1.1 91.0 9.1 92.0 2.0 93.0 11.5 94.0 5.1 95.0 10.5 96.0 1.7 97.0 2.4 99.0 1.6 100.0 1.2 101.0 1.5 105.0 14.1 106.0 4.3 107.0 11.8 108.0 3.4 109.0 7.4 110.0 1.8 111.0 2.4 112.0 2.4 113.0 1.0 114.0 5.8 115.0 2.3 117.0 10.0 118.0 4.6 119.0 9.7 120.0 3.6 121.0 8.1 122.0 2.2 123.0 3.2 124.0 1.1 125.0 2.0 127.0 1.2 128.0 1.9 129.0 3.8 130.0 5.0 131.0 9.2 132.0 3.6 133.0 8.0 134.0 2.7 135.0 6.3 136.0 1.3 137.0 1.7 140.0 1.2 141.0 2.3 142.0 2.3 143.0 10.7 144.0 5.1 145.0 15.8 146.0 4.2 147.0 10.6 148.0 2.2 149.0 3.0 151.0 1.1 153.0 1.4 154.0 1.0 155.0 4.0 156.0 2.8 157.0 11.8 158.0 7.4 159.0 16.1 160.0 3.6 161.0 5.8 162.0 1.6 163.0 2.8 165.0 1.6 167.0 1.4 168.0 1.1 169.0 5.9 170.0 2.9 171.0 8.7 172.0 10.3 173.0 7.2 174.0 2.1 175.0 3.0 176.0 1.0 177.0 1.6 179.0 1.0 181.0 2.3 182.0 1.3 183.0 5.4 184.0 3.1 185.0 6.8 186.0 3.0 187.0 4.0 188.0 1.2 189.0 1.9 191.0 1.0 193.0 1.6 194.0 1.6 195.0 3.2 196.0 1.7 197.0 7.4 198.0 3.8 199.0 18.0 200.0 4.4 201.0 3.5 202.0 1.0 203.0 1.2 207.0 1.5 209.0 2.6 210.0 1.2 211.0 10.8 212.0 3.9 213.0 4.5 214.0 1.9 215.0 2.9 216.0 1.7 217.0 2.8 221.0 1.0 223.0 1.6 224.0 1.0 225.0 3.7 226.0 20.6 227.0 9.1 228.0 2.4 229.0 4.6 230.0 1.3 231.0 1.5 233.0 1.4 235.0 1.5 237.0 2.4 238.0 2.6 239.0 2.6 240.0 1.7 241.0 1.4 243.0 1.4 244.0 5.0 245.0 3.4 246.0 2.5 247.0 4.8 248.0 2.8 249.0 1.8 251.0 5.0 252.0 3.0 253.0 100.0 254.0 22.1 255.0 4.5 256.0 1.0 257.0 1.0 258.0 1.0 259.0 1.2 260.0 2.0 261.0 1.3 263.0 1.1 265.0 1.2 267.0 1.1 269.0 3.2 270.0 1.4 271.0 41.3 272.0 9.4 273.0 1.5 279.0 1.9 280.0 1.3 281.0 4.3 282.0 2.0 283.0 1.1 285.0 1.0 289.0 1.6 293.0 1.3 294.0 2.2 295.0 2.4 297.0 1.2 298.0 1.1 299.0 3.3 300.0 9.5 301.0 2.5 303.0 1.1 311.0 1.0 312.0 2.2 313.0 2.9 321.0 2.6 335.0 1.0 336.0 1.2 337.0 1.0 339.0 8.2 340.0 2.2 343.0 2.5 352.0 1.3 353.0 2.2 354.0 13.4 355.0 6.3 356.0 2.1 357.0 7.2 358.0 1.9 372.0 9.5 373.0 2.7 396.0 1.9 411.0 3.6 412.0 1.4 429.0 1.7
in DMSO-d6
KBr disc
nujol mull
