CID 479879

Chembl90841

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CN=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H33N3O2S/c1-29(33(31,32)27-12-6-3-7-13-27)22-26(25-11-8-17-28-21-25)16-20-30-18-14-24(15-19-30)23-9-4-2-5-10-23/h2-13,17,21,24,26H,14-16,18-20,22H2,1H3

InChIKey

HSCOVCSSXNUUHY-UHFFFAOYSA-N

Compound name

N-methyl-N-[4-(4-phenylpiperidin-1-yl)-2-pyridin-3-ylbutyl]benzenesulfonamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 463.22934 Da
Monoisotopic Mass: 4.4
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]+	464.23662	211.0
[M+Na]+	486.21856	212.1
[M-H]-	462.22206	219.7
[M+NH4]+	481.26316	215.5
[M+K]+	502.19250	205.9
[M+H-H2O]+	446.22660	198.3
[M+HCOO]-	508.22754	221.3
[M+CH3COO]-	522.24319	235.3
[M+Na-2H]-	484.20401	211.6
[M]+	463.22879	209.0
[M]-	463.22989	209.0

Literature stripe

Patent stripe