PubChemLite - Pregnadienol (C21H32O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4-5,14,16-19,22H,1,6-13H2,2-3H3/t14-,16-,17-,18-,19-,20+,21-/m0/s1

InChIKey

AXSZNOPJKXHJAB-UZCUGSDUSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	301.25261	177.6
[M+Na]+	323.23455	182.4
[M-H]-	299.23805	180.5
[M+NH4]+	318.27915	200.9
[M+K]+	339.20849	175.3
[M+H-H2O]+	283.24259	171.2
[M+HCOO]-	345.24353	186.5
[M+CH3COO]-	359.25918	186.2
[M+Na-2H]-	321.22000	177.0
[M]+	300.24478	169.2
[M]-	300.24588	169.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.25261

177.6

[M+Na]+

323.23455

182.4

[M-H]-

299.23805

180.5

[M+NH4]+

318.27915

200.9

[M+K]+

339.20849

175.3

[M+H-H2O]+

283.24259

171.2

[M+HCOO]-

345.24353

186.5

[M+CH3COO]-

359.25918

186.2

[M+Na-2H]-

321.22000

177.0

[M]+

300.24478

169.2

[M]-

300.24588

169.2

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

Pregnadienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe