CID 514994

Schembl7462401

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

VQXIQFRBRUEHAH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 458.2682 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

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

Literature stripe

Patent stripe