CID 102064901
(2s,3r,5r,9r,10r,13r,14s,17s)-17-[(2r,3r)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
Structural Information
- Molecular Formula
- C32H52O10
- SMILES
- CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)C)C)O)O)O
- InChI
- InChI=1S/C32H52O10/c1-16(2)6-7-25(36)31(5,39)24-9-11-32(40)18-12-20(33)19-13-23(42-28-27(38)26(37)22(35)15-41-28)21(34)14-29(19,3)17(18)8-10-30(24,32)4/h12,16-17,19,21-28,34-40H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31+,32+/m0/s1
- InChIKey
- YVYGCJBVFDRKJN-FSTURXHNSA-N
- Compound name
- (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 597.36328 | 240.3 |
[M+Na]+ | 619.34522 | 239.0 |
[M-H]- | 595.34872 | 237.2 |
[M+NH4]+ | 614.38982 | 247.4 |
[M+K]+ | 635.31916 | 238.7 |
[M+H-H2O]+ | 579.35326 | 237.9 |
[M+HCOO]- | 641.35420 | 229.4 |
[M+CH3COO]- | 655.36985 | 253.9 |
[M+Na-2H]- | 617.33067 | 255.5 |
[M]+ | 596.35545 | 235.0 |
[M]- | 596.35655 | 235.0 |