PubChemLite - 17-hydroxypregnenolone sulfate (C21H32O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1

InChIKey

OMOKWYAQVYBHMG-QUPIPBJSSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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]+	413.19924	194.3
[M+Na]+	435.18118	198.7
[M-H]-	411.18468	194.9
[M+NH4]+	430.22578	214.1
[M+K]+	451.15512	195.3
[M+H-H2O]+	395.18922	191.4
[M+HCOO]-	457.19016	195.2
[M+CH3COO]-	471.20581	217.4
[M+Na-2H]-	433.16663	197.7
[M]+	412.19141	193.7
[M]-	412.19251	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.19924

194.3

[M+Na]+

435.18118

198.7

[M-H]-

411.18468

194.9

[M+NH4]+

430.22578

214.1

[M+K]+

451.15512

195.3

[M+H-H2O]+

395.18922

191.4

[M+HCOO]-

457.19016

195.2

[M+CH3COO]-

471.20581

217.4

[M+Na-2H]-

433.16663

197.7

[M]+

412.19141

193.7

[M]-

412.19251

193.7

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

17-hydroxypregnenolone sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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