CID 479859

Chembl90141

Structural Information

Molecular Formula

SMILES

CCC1=CC(=CC=C1)C(CCN2CCC(CC2)C3=CC=CC=C3)CN(C)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C30H38N2O2S/c1-3-25-11-10-14-28(23-25)29(24-31(2)35(33,34)30-15-8-5-9-16-30)19-22-32-20-17-27(18-21-32)26-12-6-4-7-13-26/h4-16,23,27,29H,3,17-22,24H2,1-2H3

InChIKey

DVWBDZAUHCXGNF-UHFFFAOYSA-N

Compound name

N-[2-(3-ethylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 490.2654 Da
Monoisotopic Mass: 6.2
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]+	491.27268	220.5
[M+Na]+	513.25462	221.0
[M-H]-	489.25812	230.3
[M+NH4]+	508.29922	225.5
[M+K]+	529.22856	214.7
[M+H-H2O]+	473.26266	208.1
[M+HCOO]-	535.26360	231.0
[M+CH3COO]-	549.27925	242.5
[M+Na-2H]-	511.24007	218.7
[M]+	490.26485	219.4
[M]-	490.26595	219.4

Literature stripe

Patent stripe