PubChemLite - Fluticasonpropionat (C25H31F3O6S)

Structural Information

Molecular Formula

SMILES

CCC(=O)OC1=CC(=O)C=C2[C@@]1([C@]3([C@H](C[C@]4([C@H](C3C[C@@H]2F)C[C@H]([C@@]4(C(=O)SCF)O)C)C)O)F)C

InChI

InChI=1S/C25H31F3O6S/c1-5-20(31)34-19-8-13(29)7-16-17(27)9-15-14-6-12(2)25(33,21(32)35-11-26)22(14,3)10-18(30)24(15,28)23(16,19)4/h7-8,12,14-15,17-18,30,33H,5-6,9-11H2,1-4H3/t12-,14+,15?,17+,18+,22+,23+,24+,25+/m1/s1

InChIKey

MLLZPMKZCZLZDE-FJJWBYALSA-N

Compound name

[(6S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] propanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	517.18658	209.7
[M+Na]+	539.16852	217.2
[M-H]-	515.17202	207.1
[M+NH4]+	534.21312	227.9
[M+K]+	555.14246	212.3
[M+H-H2O]+	499.17656	205.0
[M+HCOO]-	561.17750	207.8
[M+CH3COO]-	575.19315	240.1
[M+Na-2H]-	537.15397	208.3
[M]+	516.17875	210.6
[M]-	516.17985	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.18658

209.7

[M+Na]+

539.16852

217.2

[M-H]-

515.17202

207.1

[M+NH4]+

534.21312

227.9

[M+K]+

555.14246

212.3

[M+H-H2O]+

499.17656

205.0

[M+HCOO]-

561.17750

207.8

[M+CH3COO]-

575.19315

240.1

[M+Na-2H]-

537.15397

208.3

[M]+

516.17875

210.6

[M]-

516.17985

210.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Fluticasonpropionat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe