PubChemLite - Schembl7465902 (C28H34N4O2)

Structural Information

Molecular Formula

SMILES

CN1CC(CC1=O)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC(=C4)C#N

InChI

InChI=1S/C28H34N4O2/c1-30-21-25(19-27(30)33)28(34)32(26-10-5-9-24(18-26)20-29)14-6-13-31-15-11-23(12-16-31)17-22-7-3-2-4-8-22/h2-5,7-10,18,23,25H,6,11-17,19,21H2,1H3

InChIKey

PDKVMZWOKKJXPI-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3-cyanophenyl)-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]+	459.27548	213.5
[M+Na]+	481.25742	217.1
[M-H]-	457.26092	219.6
[M+NH4]+	476.30202	218.7
[M+K]+	497.23136	208.3
[M+H-H2O]+	441.26546	194.4
[M+HCOO]-	503.26640	224.4
[M+CH3COO]-	517.28205	245.1
[M+Na-2H]-	479.24287	207.2
[M]+	458.26765	204.0
[M]-	458.26875	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.27548

213.5

[M+Na]+

481.25742

217.1

[M-H]-

457.26092

219.6

[M+NH4]+

476.30202

218.7

[M+K]+

497.23136

208.3

[M+H-H2O]+

441.26546

194.4

[M+HCOO]-

503.26640

224.4

[M+CH3COO]-

517.28205

245.1

[M+Na-2H]-

479.24287

207.2

[M]+

458.26765

204.0

[M]-

458.26875

204.0

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

Schembl7465902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe