CID 21629646
Chembl468236
Structural Information
- Molecular Formula
- C29H50O4
- SMILES
- CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C)O)C(C)C
- InChI
- InChI=1S/C29H50O4/c1-7-18(16(2)3)14-24(31)17(4)19-8-9-20-26-21(10-12-28(19,20)5)29(6)13-11-23(30)27(33)22(29)15-25(26)32/h15-21,23-27,30-33H,7-14H2,1-6H3/t17-,18+,19+,20-,21-,23-,24+,25+,26-,27+,28+,29+/m0/s1
- InChIKey
- FWYCPLNBQGHPTR-DSPGLNSMSA-N
- Compound name
- (3S,4R,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,7-triol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 463.37818 | 220.3 |
[M+Na]+ | 485.36012 | 219.9 |
[M-H]- | 461.36362 | 217.7 |
[M+NH4]+ | 480.40472 | 234.8 |
[M+K]+ | 501.33406 | 214.9 |
[M+H-H2O]+ | 445.36816 | 216.5 |
[M+HCOO]- | 507.36910 | 217.6 |
[M+CH3COO]- | 521.38475 | 235.7 |
[M+Na-2H]- | 483.34557 | 210.5 |
[M]+ | 462.37035 | 213.1 |
[M]- | 462.37145 | 213.1 |
Literature stripe
Patent stripe
No patent data available for this compound.