| SpectraBase Spectrum ID |
5Y68k5RF2iu |
| Name |
Lithocholic acid-M/A (-H2O) ME |
| Classification |
Drug metabolite, artifact |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
372.302830526 u |
| Formula |
C25H40O2 |
| InChI |
InChI=1S/C25H40O2/c1-17(8-13-23(26)27-4)20-11-12-21-19-10-9-18-7-5-6-15-24(18,2)22(19)14-16-25(20,21)3/h5,7,17-22H,6,8-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,24+,25-/m1/s1 |
| InChIKey |
SWOCCXUIQRXEJJ-ZXKBGTPZSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
372.593 g/mol |
| Nominal Mass |
372 u |
| Quality |
938 |
| Retention Index |
2949 |
| SMILES |
[C@]12([C@]([C@]3([C@@]([C@](CC3)([C@@](CCC(OC)=O)(C)[H])[H])(CC1)C)[H])(CC[C@]1([C@@]2(CCC=C1)C)[H])[H])[H] |
| SPLASH |
splash10-0691-5930000000-9c69b2c3bd8e4acf1893 |
| Sample Comments |
Structure uncertain |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
methyl 4-((1R,3aS,3bS,5aR,9aS,9bS,11aR)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,8,9,9a,9b,10,11,\r11a-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl)pentanoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_001850 |
