CID 6435929
Dexamethasone linoleate
Structural Information
- Molecular Formula
- C40H59FO6
- SMILES
- CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O
- InChI
- InChI=1S/C40H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(45)47-28-35(44)40(46)29(2)25-33-32-22-21-30-26-31(42)23-24-37(30,3)39(32,41)34(43)27-38(33,40)4/h9-10,12-13,23-24,26,29,32-34,43,46H,5-8,11,14-22,25,27-28H2,1-4H3/b10-9-,13-12-/t29-,32+,33+,34+,37+,38+,39+,40+/m1/s1
- InChIKey
- JCTITVWENFVLBV-SIVNAAEPSA-N
- Compound name
- [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (9Z,12Z)-octadeca-9,12-dienoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 655.43685 | 262.0 |
[M+Na]+ | 677.41879 | 262.7 |
[M-H]- | 653.42229 | 259.2 |
[M+NH4]+ | 672.46339 | 273.4 |
[M+K]+ | 693.39273 | 254.5 |
[M+H-H2O]+ | 637.42683 | 255.0 |
[M+HCOO]- | 699.42777 | 262.1 |
[M+CH3COO]- | 713.44342 | 268.9 |
[M+Na-2H]- | 675.40424 | 254.5 |
[M]+ | 654.42902 | 263.5 |
[M]- | 654.43012 | 263.5 |