PubChemLite - Clobetasone (C22H26ClFO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3(C(=O)C[C@@]2([C@]1(C(=O)CCl)O)C)F)C

InChI

InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1

InChIKey

XXIFVOHLGBURIG-OZCCCYNHSA-N

Compound name

(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione

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]+	409.15764	190.5
[M+Na]+	431.13958	200.8
[M-H]-	407.14308	193.5
[M+NH4]+	426.18418	214.4
[M+K]+	447.11352	193.4
[M+H-H2O]+	391.14762	185.9
[M+HCOO]-	453.14856	195.0
[M+CH3COO]-	467.16421	221.9
[M+Na-2H]-	429.12503	191.4
[M]+	408.14981	189.9
[M]-	408.15091	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.15764

190.5

[M+Na]+

431.13958

200.8

[M-H]-

407.14308

193.5

[M+NH4]+

426.18418

214.4

[M+K]+

447.11352

193.4

[M+H-H2O]+

391.14762

185.9

[M+HCOO]-

453.14856

195.0

[M+CH3COO]-

467.16421

221.9

[M+Na-2H]-

429.12503

191.4

[M]+

408.14981

189.9

[M]-

408.15091

189.9

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

Clobetasone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe