PubChemLite - Pregnenolone sulphate (C21H32O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OS(=O)(=O)O)C)C

InChI

InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

DIJBBUIOWGGQOP-OZIWPBGVSA-N

Compound name

[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	397.20433	190.7
[M+Na]+	419.18627	196.6
[M+NH4]+	414.23087	200.7
[M+K]+	435.16021	188.5
[M-H]-	395.18977	190.2
[M+Na-2H]-	417.17172	191.9
[M]+	396.19650	191.9
[M]-	396.19760	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.20433

190.7

[M+Na]+

419.18627

196.6

[M+NH4]+

414.23087

200.7

[M+K]+

435.16021

188.5

[M-H]-

395.18977

190.2

[M+Na-2H]-

417.17172

191.9

[M]+

396.19650

191.9

[M]-

396.19760

191.9

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

Pregnenolone sulphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe