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]+	301.252606	177.6
[M+Na]+	323.234548	182.4
[M-H]-	299.238054	180.5
[M+NH4]+	318.279153	200.9
[M+K]+	339.208488	175.3
[M+H-H2O]+	283.242590	171.2
[M+HCOO]-	345.243531	186.5
[M+CH3COO]-	359.259181	186.2
[M+Na-2H]-	321.219996	177.0
[M]+	300.24478142	169.2
[M]-	300.24587858	169.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.252606

177.6

[M+Na]+

323.234548

182.4

[M-H]-

299.238054

180.5

[M+NH4]+

318.279153

200.9

[M+K]+

339.208488

175.3

[M+H-H2O]+

283.242590

171.2

[M+HCOO]-

345.243531

186.5

[M+CH3COO]-

359.259181

186.2

[M+Na-2H]-

321.219996

177.0

[M]+

300.24478142

169.2

[M]-

300.24587858

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