CID 101281312
Chembl3633593
Structural Information
- Molecular Formula
- C27H40O7
- SMILES
- C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O
- InChI
- InChI=1S/C27H40O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h6,17-20,28-31,33-34H,7-13H2,1-5H3/t17-,18+,19+,20-,25+,26-,27-/m1/s1
- InChIKey
- XAKKXZNYERXAIY-HTYOSDJUSA-N
- Compound name
- (2S,3R,10R,13R,17S)-2,3,6-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 477.28468 | 216.7 |
[M+Na]+ | 499.26662 | 220.0 |
[M-H]- | 475.27012 | 213.4 |
[M+NH4]+ | 494.31122 | 229.6 |
[M+K]+ | 515.24056 | 216.0 |
[M+H-H2O]+ | 459.27466 | 214.7 |
[M+HCOO]- | 521.27560 | 215.1 |
[M+CH3COO]- | 535.29125 | 231.3 |
[M+Na-2H]- | 497.25207 | 216.9 |
[M]+ | 476.27685 | 214.0 |
[M]- | 476.27795 | 214.0 |