PubChemLite - Fluticasone (C22H27F3O4S)

Structural Information

Molecular Formula

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)SCF)O)C)O)F)C)F

InChI

InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1

InChIKey

MGNNYOODZCAHBA-GQKYHHCASA-N

Compound name

S-(fluoromethyl) (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]phenanthrene-17-carbothioate

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]+	445.16548	195.1
[M+Na]+	467.14742	204.0
[M-H]-	443.15092	193.2
[M+NH4]+	462.19202	216.5
[M+K]+	483.12136	197.7
[M+H-H2O]+	427.15546	189.6
[M+HCOO]-	489.15640	195.0
[M+CH3COO]-	503.17205	226.2
[M+Na-2H]-	465.13287	194.9
[M]+	444.15765	192.9
[M]-	444.15875	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.16548

195.1

[M+Na]+

467.14742

204.0

[M-H]-

443.15092

193.2

[M+NH4]+

462.19202

216.5

[M+K]+

483.12136

197.7

[M+H-H2O]+

427.15546

189.6

[M+HCOO]-

489.15640

195.0

[M+CH3COO]-

503.17205

226.2

[M+Na-2H]-

465.13287

194.9

[M]+

444.15765

192.9

[M]-

444.15875

192.9

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

Fluticasone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe