PubChemLite - Abiraterone n-oxide (C24H31NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H31NO2/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(27)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

CZKQCNRNNUYEPR-VJLLXTKPSA-N

Compound name

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1-oxidopyridin-1-ium-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]+	366.24275	193.8
[M+Na]+	388.22469	198.2
[M-H]-	364.22819	197.6
[M+NH4]+	383.26929	211.2
[M+K]+	404.19863	186.2
[M+H-H2O]+	348.23273	188.4
[M+HCOO]-	410.23367	202.0
[M+CH3COO]-	424.24932	206.8
[M+Na-2H]-	386.21014	195.4
[M]+	365.23492	184.6
[M]-	365.23602	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.24275

193.8

[M+Na]+

388.22469

198.2

[M-H]-

364.22819

197.6

[M+NH4]+

383.26929

211.2

[M+K]+

404.19863

186.2

[M+H-H2O]+

348.23273

188.4

[M+HCOO]-

410.23367

202.0

[M+CH3COO]-

424.24932

206.8

[M+Na-2H]-

386.21014

195.4

[M]+

365.23492

184.6

[M]-

365.23602

184.6

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

Abiraterone n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe