PubChemLite - Schembl7469015 (C31H37N3O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CC2=CC=CC=C2)CCCN(C3=CC=CC=C3)C(=O)C4CC(=O)N(C4)CC5=CC=CO5

InChI

InChI=1S/C31H37N3O3/c35-30-22-27(23-33(30)24-29-13-7-20-37-29)31(36)34(28-11-5-2-6-12-28)17-8-16-32-18-14-26(15-19-32)21-25-9-3-1-4-10-25/h1-7,9-13,20,26-27H,8,14-19,21-24H2

InChIKey

OOBDDOWBPTXISM-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-1-(furan-2-ylmethyl)-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]+	500.29076	222.7
[M+Na]+	522.27270	221.7
[M-H]-	498.27620	235.5
[M+NH4]+	517.31730	227.1
[M+K]+	538.24664	217.5
[M+H-H2O]+	482.28074	210.0
[M+HCOO]-	544.28168	237.1
[M+CH3COO]-	558.29733	228.0
[M+Na-2H]-	520.25815	215.1
[M]+	499.28293	219.3
[M]-	499.28403	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.29076

222.7

[M+Na]+

522.27270

221.7

[M-H]-

498.27620

235.5

[M+NH4]+

517.31730

227.1

[M+K]+

538.24664

217.5

[M+H-H2O]+

482.28074

210.0

[M+HCOO]-

544.28168

237.1

[M+CH3COO]-

558.29733

228.0

[M+Na-2H]-

520.25815

215.1

[M]+

499.28293

219.3

[M]-

499.28403

219.3

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

Schembl7469015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe