PubChemLite - Abiraterone (C24H31NO)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O

InChI

InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1

InChIKey

GZOSMCIZMLWJML-VJLLXTKPSA-N

Compound name

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	350.24785	189.6
[M+Na]+	372.22979	195.1
[M-H]-	348.23329	194.6
[M+NH4]+	367.27439	208.9
[M+K]+	388.20373	187.4
[M+H-H2O]+	332.23783	179.4
[M+HCOO]-	394.23877	198.9
[M+CH3COO]-	408.25442	197.5
[M+Na-2H]-	370.21524	189.9
[M]+	349.24002	182.3
[M]-	349.24112	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.24785

189.6

[M+Na]+

372.22979

195.1

[M-H]-

348.23329

194.6

[M+NH4]+

367.27439

208.9

[M+K]+

388.20373

187.4

[M+H-H2O]+

332.23783

179.4

[M+HCOO]-

394.23877

198.9

[M+CH3COO]-

408.25442

197.5

[M+Na-2H]-

370.21524

189.9

[M]+

349.24002

182.3

[M]-

349.24112

182.3

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

Abiraterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe