CID 11209099
6-oxo-ethinylestradiol
Structural Information
- Molecular Formula
- C20H22O3
- SMILES
- C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC(=O)C4=C3C=CC(=C4)O
- InChI
- InChI=1S/C20H22O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,4-5,10,14-15,17,21,23H,6-9,11H2,2H3/t14-,15-,17+,19+,20+/m1/s1
- InChIKey
- QHTAUDUBRNENFJ-VCNAKFCDSA-N
- Compound name
- (8R,9S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 311.16418 | 179.9 |
[M+Na]+ | 333.14612 | 192.5 |
[M-H]- | 309.14962 | 182.0 |
[M+NH4]+ | 328.19072 | 200.4 |
[M+K]+ | 349.12006 | 179.0 |
[M+H-H2O]+ | 293.15416 | 169.4 |
[M+HCOO]- | 355.15510 | 186.9 |
[M+CH3COO]- | 369.17075 | 188.5 |
[M+Na-2H]- | 331.13157 | 180.7 |
[M]+ | 310.15635 | 170.9 |
[M]- | 310.15745 | 170.9 |