PubChemLite - Pregn-5-ene-3,20-dione (C21H30O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

MNRHZPCIEGLWGK-LEKSSAKUSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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]+	315.23186	178.9
[M+Na]+	337.21380	183.9
[M-H]-	313.21730	183.1
[M+NH4]+	332.25840	202.0
[M+K]+	353.18774	178.3
[M+H-H2O]+	297.22184	172.5
[M+HCOO]-	359.22278	188.5
[M+CH3COO]-	373.23843	188.0
[M+Na-2H]-	335.19925	177.9
[M]+	314.22403	172.4
[M]-	314.22513	172.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.23186

178.9

[M+Na]+

337.21380

183.9

[M-H]-

313.21730

183.1

[M+NH4]+

332.25840

202.0

[M+K]+

353.18774

178.3

[M+H-H2O]+

297.22184

172.5

[M+HCOO]-

359.22278

188.5

[M+CH3COO]-

373.23843

188.0

[M+Na-2H]-

335.19925

177.9

[M]+

314.22403

172.4

[M]-

314.22513

172.4

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

Pregn-5-ene-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe