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
6
Annotation Hits

3848
References

76604
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.