PubChemLite - Pregnane-3,3-diol (C21H36O2)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)(O)O)C)C

InChI

InChI=1S/C21H36O2/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18,22-23H,4-13H2,1-3H3/t14-,15?,16-,17-,18-,19+,20-/m0/s1

InChIKey

JBSVQUOGNMYMSF-CIQUAOMQSA-N

Compound name

(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol

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	183.7
[M+Na]+	343.26077	187.9
[M-H]-	319.26427	185.0
[M+NH4]+	338.30537	207.3
[M+K]+	359.23471	181.5
[M+H-H2O]+	303.26881	177.8
[M+HCOO]-	365.26975	189.4
[M+CH3COO]-	379.28540	191.3
[M+Na-2H]-	341.24622	183.1
[M]+	320.27100	174.8
[M]-	320.27210	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.27883

183.7

[M+Na]+

343.26077

187.9

[M-H]-

319.26427

185.0

[M+NH4]+

338.30537

207.3

[M+K]+

359.23471

181.5

[M+H-H2O]+

303.26881

177.8

[M+HCOO]-

365.26975

189.4

[M+CH3COO]-

379.28540

191.3

[M+Na-2H]-

341.24622

183.1

[M]+

320.27100

174.8

[M]-

320.27210

174.8

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

Pregnane-3,3-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe