CID 131751534
D3,5-deoxytigogenin
Structural Information
- Molecular Formula
- C27H40O2
- SMILES
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1
- InChI
- InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18+,20?,21?,22?,23+,24+,25+,26+,27-/m1/s1
- InChIKey
- YEQBGJNMHDZXRG-UBRUKMDESA-N
- Compound name
- (4S,5'R,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 397.31011 | 200.4 |
[M+Na]+ | 419.29205 | 205.3 |
[M-H]- | 395.29555 | 208.0 |
[M+NH4]+ | 414.33665 | 222.1 |
[M+K]+ | 435.26599 | 199.5 |
[M+H-H2O]+ | 379.30009 | 191.8 |
[M+HCOO]- | 441.30103 | 203.9 |
[M+CH3COO]- | 455.31668 | 207.7 |
[M+Na-2H]- | 417.27750 | 196.7 |
[M]+ | 396.30228 | 192.9 |
[M]- | 396.30338 | 192.9 |