| SpectraBase Spectrum ID |
5YMZVfdSEL2 |
| Name |
Ursodesoxycholic acid ME |
| Classification |
Chemical |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
406.308309828 u |
| Formula |
C25H42O4 |
| InChI |
InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1 |
| InChIKey |
GRQROVWZGGDYSW-IFJDUOSNSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
406.607 g/mol |
| Nominal Mass |
406 u |
| Quality |
824 |
| SMILES |
O[C@]1([C@@]2([C@@]([C@@]3([C@@](C[C@@](CC3)(O)[H])(C1)[H])C)(CC[C@]1([C@]2(CC[C@@]1([C@@](CCC(OC)=O)(C)[H])[H])[H])C)[H])[H])[H] |
| SPLASH |
splash10-0abc-4952000000-caab522f4966bb7b914d |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
methyl 4-((1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethylhexadecahydro-\r1H-cyclopenta[a]phenanthren-1-yl)pentanoate |
| Technique |
DI/MS |
| Wiley ID |
DD2024_006255 |
