PubChemLite - Chembl331007 (C33H42N2O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C)(CCS(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C33H42N2O4S/c1-3-35(32(36)39-27-28-13-7-4-8-14-28)30-19-23-34(24-20-30)25-21-33(2,29-15-9-5-10-16-29)22-26-40(37,38)31-17-11-6-12-18-31/h4-18,30H,3,19-27H2,1-2H3

InChIKey

VEFHCOLQNWCREK-UHFFFAOYSA-N

Compound name

benzyl N-[1-[5-(benzenesulfonyl)-3-methyl-3-phenylpentyl]piperidin-4-yl]-N-ethylcarbamate

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]+	563.29378	237.3
[M+Na]+	585.27572	235.6
[M-H]-	561.27922	246.2
[M+NH4]+	580.32032	238.8
[M+K]+	601.24966	230.6
[M+H-H2O]+	545.28376	224.5
[M+HCOO]-	607.28470	245.8
[M+CH3COO]-	621.30035	252.3
[M+Na-2H]-	583.26117	236.8
[M]+	562.28595	238.0
[M]-	562.28705	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.29378

237.3

[M+Na]+

585.27572

235.6

[M-H]-

561.27922

246.2

[M+NH4]+

580.32032

238.8

[M+K]+

601.24966

230.6

[M+H-H2O]+

545.28376

224.5

[M+HCOO]-

607.28470

245.8

[M+CH3COO]-

621.30035

252.3

[M+Na-2H]-

583.26117

236.8

[M]+

562.28595

238.0

[M]-

562.28705

238.0

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

Chembl331007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe