CID 67081
Estradiol-3-benzoate-17-butyrate
Structural Information
- Molecular Formula
- C29H34O4
- SMILES
- CCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)C
- InChI
- InChI=1S/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
- InChIKey
- MKYFGNOOEKZNPW-ZRJUGLEFSA-N
- Compound name
- [(8R,9S,13S,14S,17S)-17-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 447.25298 | 212.8 |
[M+Na]+ | 469.23492 | 215.3 |
[M-H]- | 445.23842 | 219.5 |
[M+NH4]+ | 464.27952 | 227.5 |
[M+K]+ | 485.20886 | 209.7 |
[M+H-H2O]+ | 429.24296 | 203.2 |
[M+HCOO]- | 491.24390 | 223.0 |
[M+CH3COO]- | 505.25955 | 219.3 |
[M+Na-2H]- | 467.22037 | 209.5 |
[M]+ | 446.24515 | 210.7 |
[M]- | 446.24625 | 210.7 |
Literature stripe
No literature data available for this compound.