CID 444036

Fluticasone propionate

Structural Information

Molecular Formula
C25H31F3O5S
SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF
InChI
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
InChIKey
WMWTYOKRWGGJOA-CENSZEJFSA-N
Compound name
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

3842
References

76415
Patents

500.18442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.19170 208.3
[M+Na]+ 523.17364 215.8
[M-H]- 499.17714 206.9
[M+NH4]+ 518.21824 227.8
[M+K]+ 539.14758 210.6
[M+H-H2O]+ 483.18168 202.5
[M+HCOO]- 545.18262 207.9
[M+CH3COO]- 559.19827 238.5
[M+Na-2H]- 521.15909 206.8
[M]+ 500.18387 208.8
[M]- 500.18497 208.8
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