PubChemLite - Schembl7462810 (C34H41N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2CC(CC2=O)C(=O)N(CCCN3CCC(CC3)CC4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C34H41N3O2/c1-27-13-15-30(16-14-27)25-36-26-31(24-33(36)38)34(39)37(32-11-6-3-7-12-32)20-8-19-35-21-17-29(18-22-35)23-28-9-4-2-5-10-28/h2-7,9-16,29,31H,8,17-26H2,1H3

InChIKey

OBLVVEADLSVUBV-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-1-[(4-methylphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide

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]+	524.32718	232.7
[M+Na]+	546.30912	231.3
[M-H]-	522.31262	243.8
[M+NH4]+	541.35372	235.5
[M+K]+	562.28306	224.3
[M+H-H2O]+	506.31716	217.8
[M+HCOO]-	568.31810	245.6
[M+CH3COO]-	582.33375	236.5
[M+Na-2H]-	544.29457	225.2
[M]+	523.31935	227.3
[M]-	523.32045	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.32718

232.7

[M+Na]+

546.30912

231.3

[M-H]-

522.31262

243.8

[M+NH4]+

541.35372

235.5

[M+K]+

562.28306

224.3

[M+H-H2O]+

506.31716

217.8

[M+HCOO]-

568.31810

245.6

[M+CH3COO]-

582.33375

236.5

[M+Na-2H]-

544.29457

225.2

[M]+

523.31935

227.3

[M]-

523.32045

227.3

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

Schembl7462810

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe