PubChemLite - Fluticasone furoate (C27H29F3O6S)

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)OC(=O)C5=CC=CO5)C)O)F)C)F

InChI

InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1

InChIKey

XTULMSXFIHGYFS-VLSRWLAYSA-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] furan-2-carboxylate

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]+	539.17098	218.7
[M+Na]+	561.15292	222.6
[M+NH4]+	556.19752	227.0
[M+K]+	577.12686	213.5
[M-H]-	537.15642	216.2
[M+Na-2H]-	559.13837	219.9
[M]+	538.16315	219.0
[M]-	538.16425	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.17098

218.7

[M+Na]+

561.15292

222.6

[M+NH4]+

556.19752

227.0

[M+K]+

577.12686

213.5

[M-H]-

537.15642

216.2

[M+Na-2H]-

559.13837

219.9

[M]+

538.16315

219.0

[M]-

538.16425

219.0

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

Fluticasone furoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe