CID 38346
Nilestriol
Structural Information
- Molecular Formula
- C25H32O3
- SMILES
- C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5
- InChI
- InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1
- InChIKey
- CHZJRGNDJLJLAW-RIQJQHKOSA-N
- Compound name
- (8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 381.24242 | 199.9 |
[M+Na]+ | 403.22436 | 210.0 |
[M-H]- | 379.22786 | 203.4 |
[M+NH4]+ | 398.26896 | 218.7 |
[M+K]+ | 419.19830 | 194.5 |
[M+H-H2O]+ | 363.23240 | 188.5 |
[M+HCOO]- | 425.23334 | 204.5 |
[M+CH3COO]- | 439.24899 | 206.4 |
[M+Na-2H]- | 401.20981 | 195.7 |
[M]+ | 380.23459 | 188.8 |
[M]- | 380.23569 | 188.8 |