CID 15928948
Schembl26439793
Structural Information
- Molecular Formula
- C25H40O2
- SMILES
- C[C@H](CCC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
- InChI
- InChI=1S/C25H40O2/c1-16(5-6-17(2)26)21-9-10-22-20-8-7-18-15-19(27)11-13-24(18,3)23(20)12-14-25(21,22)4/h7,16,19-23,27H,5-6,8-15H2,1-4H3/t16-,19+,20+,21-,22+,23+,24+,25-/m1/s1
- InChIKey
- BWZMDPHOOVIMHX-OUWYMICPSA-N
- Compound name
- (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 373.31011 | 198.3 |
[M+Na]+ | 395.29205 | 200.4 |
[M-H]- | 371.29555 | 200.1 |
[M+NH4]+ | 390.33665 | 218.2 |
[M+K]+ | 411.26599 | 194.4 |
[M+H-H2O]+ | 355.30009 | 192.0 |
[M+HCOO]- | 417.30103 | 203.6 |
[M+CH3COO]- | 431.31668 | 220.9 |
[M+Na-2H]- | 393.27750 | 193.6 |
[M]+ | 372.30228 | 191.3 |
[M]- | 372.30338 | 191.3 |