PubChemLite - N-oxide abiraterone sulfate (C24H31NO5S)

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)OS(=O)(=O)O

InChI

InChI=1S/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)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,27,28,29)/t18-,19-,21-,22-,23-,24+/m0/s1

InChIKey

AEEMBGRHVQPUBV-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-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]+	446.19958	206.3
[M+Na]+	468.18152	210.3
[M-H]-	444.18502	209.6
[M+NH4]+	463.22612	220.7
[M+K]+	484.15546	200.4
[M+H-H2O]+	428.18956	203.2
[M+HCOO]-	490.19050	209.1
[M+CH3COO]-	504.20615	215.5
[M+Na-2H]-	466.16697	211.1
[M]+	445.19175	202.4
[M]-	445.19285	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.19958

206.3

[M+Na]+

468.18152

210.3

[M-H]-

444.18502

209.6

[M+NH4]+

463.22612

220.7

[M+K]+

484.15546

200.4

[M+H-H2O]+

428.18956

203.2

[M+HCOO]-

490.19050

209.1

[M+CH3COO]-

504.20615

215.5

[M+Na-2H]-

466.16697

211.1

[M]+

445.19175

202.4

[M]-

445.19285

202.4

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

N-oxide abiraterone sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe