PubChemLite - Clobetasol propionate (C25H32ClFO5)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl

InChI

InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1

InChIKey

CBGUOGMQLZIXBE-XGQKBEPLSA-N

Compound name

[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-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

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]+	467.19951	205.0
[M+Na]+	489.18145	213.5
[M-H]-	465.18495	207.3
[M+NH4]+	484.22605	226.4
[M+K]+	505.15539	207.0
[M+H-H2O]+	449.18949	200.6
[M+HCOO]-	511.19043	207.6
[M+CH3COO]-	525.20608	232.9
[M+Na-2H]-	487.16690	204.0
[M]+	466.19168	206.2
[M]-	466.19278	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.19951

205.0

[M+Na]+

489.18145

213.5

[M-H]-

465.18495

207.3

[M+NH4]+

484.22605

226.4

[M+K]+

505.15539

207.0

[M+H-H2O]+

449.18949

200.6

[M+HCOO]-

511.19043

207.6

[M+CH3COO]-

525.20608

232.9

[M+Na-2H]-

487.16690

204.0

[M]+

466.19168

206.2

[M]-

466.19278

206.2

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

Clobetasol propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe