CID 67083
17-estradiol cyclooctyl acetate
Structural Information
- Molecular Formula
- C28H40O3
- SMILES
- C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CC4CCCCCCC4)CCC5=C3C=CC(=C5)O
- InChI
- InChI=1S/C28H40O3/c1-28-16-15-23-22-12-10-21(29)18-20(22)9-11-24(23)25(28)13-14-26(28)31-27(30)17-19-7-5-3-2-4-6-8-19/h10,12,18-19,23-26,29H,2-9,11,13-17H2,1H3/t23-,24-,25+,26+,28+/m1/s1
- InChIKey
- CZCGBAHDFURTGU-VMBLQBCYSA-N
- Compound name
- [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-cyclooctylacetate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 425.30504 | 202.5 |
[M+Na]+ | 447.28698 | 203.9 |
[M-H]- | 423.29048 | 204.4 |
[M+NH4]+ | 442.33158 | 208.9 |
[M+K]+ | 463.26092 | 201.5 |
[M+H-H2O]+ | 407.29502 | 196.9 |
[M+HCOO]- | 469.29596 | 204.1 |
[M+CH3COO]- | 483.31161 | 202.8 |
[M+Na-2H]- | 445.27243 | 195.8 |
[M]+ | 424.29721 | 197.5 |
[M]- | 424.29831 | 197.5 |