PubChemLite - 20-aminopregna-1,4-dien-3-one (C21H31NO)

Structural Information

Molecular Formula

SMILES

CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)N

InChI

InChI=1S/C21H31NO/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/h8,10,12-13,16-19H,4-7,9,11,22H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

BQUZWOTWZGCUID-HWSYHKBZSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-(1-aminoethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	314.24785	178.9
[M+Na]+	336.22979	183.9
[M-H]-	312.23329	182.9
[M+NH4]+	331.27439	201.7
[M+K]+	352.20373	178.0
[M+H-H2O]+	296.23783	172.3
[M+HCOO]-	358.23877	190.1
[M+CH3COO]-	372.25442	187.9
[M+Na-2H]-	334.21524	178.4
[M]+	313.24002	171.6
[M]-	313.24112	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.24785

178.9

[M+Na]+

336.22979

183.9

[M-H]-

312.23329

182.9

[M+NH4]+

331.27439

201.7

[M+K]+

352.20373

178.0

[M+H-H2O]+

296.23783

172.3

[M+HCOO]-

358.23877

190.1

[M+CH3COO]-

372.25442

187.9

[M+Na-2H]-

334.21524

178.4

[M]+

313.24002

171.6

[M]-

313.24112

171.6

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

20-aminopregna-1,4-dien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe