CID 514995

Schembl7455496

Structural Information

Molecular Formula

SMILES

CN1CC(CC1=O)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C28H37N3O2/c1-29-22-26(20-27(29)32)28(33)31(21-25-11-6-3-7-12-25)16-8-15-30-17-13-24(14-18-30)19-23-9-4-2-5-10-23/h2-7,9-12,24,26H,8,13-22H2,1H3

InChIKey

JKVVSLYBSBZBTA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 447.28857 Da
Monoisotopic Mass: 3.5
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]+	448.29585	213.5
[M+Na]+	470.27779	212.9
[M-H]-	446.28129	222.1
[M+NH4]+	465.32239	220.1
[M+K]+	486.25173	207.4
[M+H-H2O]+	430.28583	200.4
[M+HCOO]-	492.28677	227.6
[M+CH3COO]-	506.30242	236.6
[M+Na-2H]-	468.26324	207.6
[M]+	447.28802	208.8
[M]-	447.28912	208.8

Literature stripe

Patent stripe