PubChemLite - N-[3-(4-benzylpiperidin-1-yl)propyl]-n-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (C31H43N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C(=O)C4CC(=O)N(C4)C

InChI

InChI=1S/C31H43N3O2/c1-31(2,3)27-11-13-28(14-12-27)34(30(36)26-22-29(35)32(4)23-26)18-8-17-33-19-15-25(16-20-33)21-24-9-6-5-7-10-24/h5-7,9-14,25-26H,8,15-23H2,1-4H3

InChIKey

ZKNKDRWUMNBAET-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-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]+	490.34282	225.9
[M+Na]+	512.32476	225.4
[M-H]-	488.32826	234.9
[M+NH4]+	507.36936	231.4
[M+K]+	528.29870	220.1
[M+H-H2O]+	472.33280	213.5
[M+HCOO]-	534.33374	237.5
[M+CH3COO]-	548.34939	246.3
[M+Na-2H]-	510.31021	219.2
[M]+	489.33499	222.2
[M]-	489.33609	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.34282

225.9

[M+Na]+

512.32476

225.4

[M-H]-

488.32826

234.9

[M+NH4]+

507.36936

231.4

[M+K]+

528.29870

220.1

[M+H-H2O]+

472.33280

213.5

[M+HCOO]-

534.33374

237.5

[M+CH3COO]-

548.34939

246.3

[M+Na-2H]-

510.31021

219.2

[M]+

489.33499

222.2

[M]-

489.33609

222.2

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-n-(4-tert-butylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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