PubChemLite - Chembl2282504 (C32H41N3O3S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C32H41N3O3S/c1-3-22-35(32(36)28-15-9-5-10-16-28)30-20-24-34(25-21-30)23-19-29(27-13-7-4-8-14-27)26-33(2)39(37,38)31-17-11-6-12-18-31/h4-18,29-30H,3,19-26H2,1-2H3

InChIKey

QQAHRLRNHDSDDK-UHFFFAOYSA-N

Compound name

N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-propylbenzamide

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]+	548.29415	232.1
[M+Na]+	570.27609	229.6
[M-H]-	546.27959	242.3
[M+NH4]+	565.32069	234.3
[M+K]+	586.25003	225.3
[M+H-H2O]+	530.28413	219.0
[M+HCOO]-	592.28507	242.7
[M+CH3COO]-	606.30072	256.5
[M+Na-2H]-	568.26154	230.0
[M]+	547.28632	231.9
[M]-	547.28742	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.29415

232.1

[M+Na]+

570.27609

229.6

[M-H]-

546.27959

242.3

[M+NH4]+

565.32069

234.3

[M+K]+

586.25003

225.3

[M+H-H2O]+

530.28413

219.0

[M+HCOO]-

592.28507

242.7

[M+CH3COO]-

606.30072

256.5

[M+Na-2H]-

568.26154

230.0

[M]+

547.28632

231.9

[M]-

547.28742

231.9

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

Chembl2282504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe