PubChemLite - 5alpha-pregn-2-en-20-one (C21H32O)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C

InChI

InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1

InChIKey

PERPPAKFLWZECF-QYYVTAPASA-N

Compound name

1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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	178.8
[M+Na]+	323.23455	188.0
[M+NH4]+	318.27915	192.1
[M+K]+	339.20849	177.7
[M-H]-	299.23805	182.1
[M+Na-2H]-	321.22000	181.6
[M]+	300.24478	181.3
[M]-	300.24588	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.25261

178.8

[M+Na]+

323.23455

188.0

[M+NH4]+

318.27915

192.1

[M+K]+

339.20849

177.7

[M-H]-

299.23805

182.1

[M+Na-2H]-

321.22000

181.6

[M]+

300.24478

181.3

[M]-

300.24588

181.3

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

5alpha-pregn-2-en-20-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe