PubChemLite - 5alpha-androstane-3alpha,17beta-diol 17-monosulfate (C19H32O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)O

InChI

InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

KWYNDVHEQWYGIL-KHOSGYARSA-N

Compound name

[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-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]+	373.20433	186.3
[M+Na]+	395.18627	190.0
[M-H]-	371.18977	186.7
[M+NH4]+	390.23087	206.0
[M+K]+	411.16021	186.0
[M+H-H2O]+	355.19431	182.9
[M+HCOO]-	417.19525	187.2
[M+CH3COO]-	431.21090	209.8
[M+Na-2H]-	393.17172	188.2
[M]+	372.19650	182.7
[M]-	372.19760	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.20433

186.3

[M+Na]+

395.18627

190.0

[M-H]-

371.18977

186.7

[M+NH4]+

390.23087

206.0

[M+K]+

411.16021

186.0

[M+H-H2O]+

355.19431

182.9

[M+HCOO]-

417.19525

187.2

[M+CH3COO]-

431.21090

209.8

[M+Na-2H]-

393.17172

188.2

[M]+

372.19650

182.7

[M]-

372.19760

182.7

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

5alpha-androstane-3alpha,17beta-diol 17-monosulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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