PubChemLite - Chembl111747 (C22H31NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CCC4=CC(=O)C(C[C@]34C)C(=O)N)C

InChI

InChI=1S/C22H31NO4/c1-12(24)27-19-7-6-16-14-5-4-13-10-18(25)15(20(23)26)11-22(13,3)17(14)8-9-21(16,19)2/h10,14-17,19H,4-9,11H2,1-3H3,(H2,23,26)/t14?,15?,16?,17?,19-,21-,22-/m0/s1

InChIKey

DGTRXIHBJYCFOX-YTSLUYLNSA-N

Compound name

[(10R,13S,17S)-2-carbamoyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

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]+	374.23258	189.7
[M+Na]+	396.21452	193.9
[M-H]-	372.21802	193.1
[M+NH4]+	391.25912	209.7
[M+K]+	412.18846	189.6
[M+H-H2O]+	356.22256	184.1
[M+HCOO]-	418.22350	198.6
[M+CH3COO]-	432.23915	222.8
[M+Na-2H]-	394.19997	187.3
[M]+	373.22475	184.2
[M]-	373.22585	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.23258

189.7

[M+Na]+

396.21452

193.9

[M-H]-

372.21802

193.1

[M+NH4]+

391.25912

209.7

[M+K]+

412.18846

189.6

[M+H-H2O]+

356.22256

184.1

[M+HCOO]-

418.22350

198.6

[M+CH3COO]-

432.23915

222.8

[M+Na-2H]-

394.19997

187.3

[M]+

373.22475

184.2

[M]-

373.22585

184.2

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

Chembl111747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe