PubChemLite - Pregnenolone carbonitrile (C22H31NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1

InChIKey

VSBHRRMYCDQLJF-ZDNYCOCVSA-N

Compound name

(3S,8S,9S,10R,13S,14S,16R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile

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]+	342.24275	184.2
[M+Na]+	364.22469	192.4
[M+NH4]+	359.26929	192.0
[M+K]+	380.19863	180.7
[M-H]-	340.22819	178.8
[M+Na-2H]-	362.21014	183.1
[M]+	341.23492	183.1
[M]-	341.23602	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.24275

184.2

[M+Na]+

364.22469

192.4

[M+NH4]+

359.26929

192.0

[M+K]+

380.19863

180.7

[M-H]-

340.22819

178.8

[M+Na-2H]-

362.21014

183.1

[M]+

341.23492

183.1

[M]-

341.23602

183.1

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

Pregnenolone carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe