CID 42640651
Chembl1615680
Structural Information
- Molecular Formula
- C27H44O11S
- SMILES
- C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OS(=O)(=O)O)O)O)CO
- InChI
- InChI=1S/C27H44O11S/c1-3-14-4-6-16-15-5-7-18-23(19(30)9-11-27(18,13-29)17(15)8-10-26(14,16)2)37-25-22(32)24(38-39(33,34)35)21(31)20(12-28)36-25/h3,14-25,28-32H,1,4-13H2,2H3,(H,33,34,35)/t14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27-/m0/s1
- InChIKey
- KTFHNNJQQWKFQS-YFWYBDIGSA-N
- Compound name
- [(2R,3R,4S,5R,6R)-2-[[(3S,4R,5R,8S,9S,10S,13R,14S,17R)-17-ethenyl-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 577.26772 | 223.6 |
[M+Na]+ | 599.24966 | 222.2 |
[M-H]- | 575.25316 | 220.7 |
[M+NH4]+ | 594.29426 | 230.3 |
[M+K]+ | 615.22360 | 221.2 |
[M+H-H2O]+ | 559.25770 | 221.4 |
[M+HCOO]- | 621.25864 | 212.9 |
[M+CH3COO]- | 635.27429 | 245.3 |
[M+Na-2H]- | 597.23511 | 223.8 |
[M]+ | 576.25989 | 220.9 |
[M]- | 576.26099 | 220.9 |
Literature stripe
Patent stripe
No patent data available for this compound.