PubChemLite - Abiraterone-sulfate (C24H31NO4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)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/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18?,19-,21-,22-,23-,24+/m0/s1

InChIKey

LUQSJWRTYLGZJB-ZHVNYGEGSA-N

Compound name

[(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-yl] hydrogen sulfate

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]+	430.20468	202.5
[M+Na]+	452.18662	208.1
[M-H]-	428.19012	207.0
[M+NH4]+	447.23122	219.0
[M+K]+	468.16056	202.8
[M+H-H2O]+	412.19466	194.9
[M+HCOO]-	474.19560	206.5
[M+CH3COO]-	488.21125	209.6
[M+Na-2H]-	450.17207	205.1
[M]+	429.19685	201.3
[M]-	429.19795	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.20468

202.5

[M+Na]+

452.18662

208.1

[M-H]-

428.19012

207.0

[M+NH4]+

447.23122

219.0

[M+K]+

468.16056

202.8

[M+H-H2O]+

412.19466

194.9

[M+HCOO]-

474.19560

206.5

[M+CH3COO]-

488.21125

209.6

[M+Na-2H]-

450.17207

205.1

[M]+

429.19685

201.3

[M]-

429.19795

201.3

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

Abiraterone-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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