CID 443980

Flumethasone pivalate

Structural Information

Molecular Formula
C27H36F2O6
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F
InChI
InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1
InChIKey
JWRMHDSINXPDHB-OJAGFMMFSA-N
Compound name
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

38
References

9363
Patents

494.248 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.25528 213.8
[M+Na]+ 517.23722 221.2
[M-H]- 493.24072 213.3
[M+NH4]+ 512.28182 232.7
[M+K]+ 533.21116 216.8
[M+H-H2O]+ 477.24526 209.5
[M+HCOO]- 539.24620 215.6
[M+CH3COO]- 553.26185 239.2
[M+Na-2H]- 515.22267 213.3
[M]+ 494.24745 212.3
[M]- 494.24855 212.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe