PubChemLite - Pregnanediol (C21H36O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O

InChI

InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

YWYQTGBBEZQBGO-BERLURQNSA-N

Compound name

(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	321.27883	184.0
[M+Na]+	343.26077	186.6
[M-H]-	319.26427	184.8
[M+NH4]+	338.30537	205.5
[M+K]+	359.23471	180.7
[M+H-H2O]+	303.26881	178.4
[M+HCOO]-	365.26975	188.6
[M+CH3COO]-	379.28540	191.0
[M+Na-2H]-	341.24622	181.1
[M]+	320.27100	173.9
[M]-	320.27210	173.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.27883

184.0

[M+Na]+

343.26077

186.6

[M-H]-

319.26427

184.8

[M+NH4]+

338.30537

205.5

[M+K]+

359.23471

180.7

[M+H-H2O]+

303.26881

178.4

[M+HCOO]-

365.26975

188.6

[M+CH3COO]-

379.28540

191.0

[M+Na-2H]-

341.24622

181.1

[M]+

320.27100

173.9

[M]-

320.27210

173.9

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

Pregnanediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe