CID 134972
7-ketopregnenolone
Structural Information
- Molecular Formula
- C21H30O3
- SMILES
- CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
- InChI
- InChI=1S/C21H30O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-17,19,23H,4-10H2,1-3H3/t14-,15+,16-,17-,19-,20-,21+/m0/s1
- InChIKey
- WNHLZNUVEVVTSY-GVQHXQKQSA-N
- Compound name
- (3S,8S,9S,10R,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 331.22676 | 181.4 |
[M+Na]+ | 353.20870 | 186.7 |
[M-H]- | 329.21220 | 184.5 |
[M+NH4]+ | 348.25330 | 203.4 |
[M+K]+ | 369.18264 | 181.1 |
[M+H-H2O]+ | 313.21674 | 175.8 |
[M+HCOO]- | 375.21768 | 189.6 |
[M+CH3COO]- | 389.23333 | 211.1 |
[M+Na-2H]- | 351.19415 | 179.9 |
[M]+ | 330.21893 | 175.2 |
[M]- | 330.22003 | 175.2 |