PubChemLite - Pregn-5-en-20-one, 3-hydroxy-21-(sulfooxy)-, (3b)- (C21H32O6S)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CCC2C(=O)COS(=O)(=O)O)CC=C4C3(CC[C@@H](C4)O)C

InChI

InChI=1S/C21H32O6S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-27-28(24,25)26)21(16,2)10-8-17(15)20/h3,14-18,22H,4-12H2,1-2H3,(H,24,25,26)/t14-,15?,16?,17?,18?,20?,21?/m0/s1

InChIKey

YNTXPDSHGMGJJG-HFMUPVQQSA-N

Compound name

[2-[(3S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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	194.8
[M+Na]+	435.18118	198.1
[M-H]-	411.18468	195.2
[M+NH4]+	430.22578	212.6
[M+K]+	451.15512	194.5
[M+H-H2O]+	395.18922	191.4
[M+HCOO]-	457.19016	195.8
[M+CH3COO]-	471.20581	217.7
[M+Na-2H]-	433.16663	196.5
[M]+	412.19141	193.5
[M]-	412.19251	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.19924

194.8

[M+Na]+

435.18118

198.1

[M-H]-

411.18468

195.2

[M+NH4]+

430.22578

212.6

[M+K]+

451.15512

194.5

[M+H-H2O]+

395.18922

191.4

[M+HCOO]-

457.19016

195.8

[M+CH3COO]-

471.20581

217.7

[M+Na-2H]-

433.16663

196.5

[M]+

412.19141

193.5

[M]-

412.19251

193.5

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

Pregn-5-en-20-one, 3-hydroxy-21-(sulfooxy)-, (3b)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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