PubChemLite - Androst-5-ene-diol 3-sulfate (C19H30O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C

InChI

InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-17,20H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

HXJFCUUBVWOORF-LOVVWNRFSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-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]+	371.18868	185.3
[M+Na]+	393.17062	190.0
[M-H]-	369.17412	186.3
[M+NH4]+	388.21522	205.3
[M+K]+	409.14456	185.9
[M+H-H2O]+	353.17866	181.8
[M+HCOO]-	415.17960	187.8
[M+CH3COO]-	429.19525	209.4
[M+Na-2H]-	391.15607	188.1
[M]+	370.18085	183.1
[M]-	370.18195	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.18868

185.3

[M+Na]+

393.17062

190.0

[M-H]-

369.17412

186.3

[M+NH4]+

388.21522

205.3

[M+K]+

409.14456

185.9

[M+H-H2O]+

353.17866

181.8

[M+HCOO]-

415.17960

187.8

[M+CH3COO]-

429.19525

209.4

[M+Na-2H]-

391.15607

188.1

[M]+

370.18085

183.1

[M]-

370.18195

183.1

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

Androst-5-ene-diol 3-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe