CID 163115850
(3s,8s,9s,10r,13r,14s,17r)-3-hydroxy-10,13-dimethyl-17-[(1s)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Structural Information
- Molecular Formula
- C30H48O2
- SMILES
- C[C@@H]([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)[C@H]5C[C@]5(C)[C@H](C)C(C)C
- InChI
- InChI=1S/C30H48O2/c1-17(2)19(4)30(7)16-25(30)18(3)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(31)14-20(28)15-26(27)32/h15,17-19,21-25,27,31H,8-14,16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25+,27-,28-,29+,30+/m0/s1
- InChIKey
- YOBUUVKKHAMVQE-DBAAXSSLSA-N
- Compound name
- (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-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]+ | 441.37270 | 208.4 |
[M+Na]+ | 463.35464 | 212.2 |
[M-H]- | 439.35814 | 213.4 |
[M+NH4]+ | 458.39924 | 222.6 |
[M+K]+ | 479.32858 | 207.5 |
[M+H-H2O]+ | 423.36268 | 203.8 |
[M+HCOO]- | 485.36362 | 209.9 |
[M+CH3COO]- | 499.37927 | 237.8 |
[M+Na-2H]- | 461.34009 | 201.3 |
[M]+ | 440.36487 | 205.6 |
[M]- | 440.36597 | 205.6 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.