Pregn-4-en-3,6,20-trione (C21H28O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C21H28O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17H,4-9,11H2,1-3H3/t14-,15+,16-,17-,20+,21+/m0/s1

InChIKey

LASCNIPXMJNRGS-HGUQNLGYSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

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]+	329.211136	179.3
[M+Na]+	351.193078	185.3
[M-H]-	327.196584	183.8
[M+NH4]+	346.237683	202.0
[M+K]+	367.167018	179.9
[M+H-H2O]+	311.201120	173.4
[M+HCOO]-	373.202061	189.2
[M+CH3COO]-	387.217711	212.6
[M+Na-2H]-	349.178526	178.2
[M]+	328.20331142	174.1
[M]-	328.20440858	174.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.211136

179.3

[M+Na]+

351.193078

185.3

[M-H]-

327.196584

183.8

[M+NH4]+

346.237683

202.0

[M+K]+

367.167018

179.9

[M+H-H2O]+

311.201120

173.4

[M+HCOO]-

373.202061

189.2

[M+CH3COO]-

387.217711

212.6

[M+Na-2H]-

349.178526

178.2

[M]+

328.20331142

174.1

[M]-

328.20440858

174.1

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

Pregn-4-en-3,6,20-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe