PubChemLite - Desoximetasone acid (C21H27FO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27FO4/c1-11-8-15-14-5-4-12-9-13(23)6-7-20(12,3)21(14,22)16(24)10-19(15,2)17(11)18(25)26/h6-7,9,11,14-17,24H,4-5,8,10H2,1-3H3,(H,25,26)/t11-,14+,15+,16+,17-,19+,20+,21+/m1/s1

InChIKey

VNEWQJPVNZRHHG-MIESIBRYSA-N

Compound name

(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid

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]+	363.19661	185.2
[M+Na]+	385.17855	193.3
[M-H]-	361.18205	186.7
[M+NH4]+	380.22315	207.6
[M+K]+	401.15249	187.3
[M+H-H2O]+	345.18659	179.8
[M+HCOO]-	407.18753	192.5
[M+CH3COO]-	421.20318	214.3
[M+Na-2H]-	383.16400	185.0
[M]+	362.18878	180.4
[M]-	362.18988	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.19661

185.2

[M+Na]+

385.17855

193.3

[M-H]-

361.18205

186.7

[M+NH4]+

380.22315

207.6

[M+K]+

401.15249

187.3

[M+H-H2O]+

345.18659

179.8

[M+HCOO]-

407.18753

192.5

[M+CH3COO]-

421.20318

214.3

[M+Na-2H]-

383.16400

185.0

[M]+

362.18878

180.4

[M]-

362.18988

180.4

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

Desoximetasone acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe