PubChemLite - Schembl8042196 (C33H43N3O4S)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C33H43N3O4S/c1-3-22-36(33(37)40-27-28-13-7-4-8-14-28)31-20-24-35(25-21-31)23-19-30(29-15-9-5-10-16-29)26-34(2)41(38,39)32-17-11-6-12-18-32/h4-18,30-31H,3,19-27H2,1-2H3

InChIKey

NESOUKIOVGKPKU-UHFFFAOYSA-N

Compound name

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

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]+	578.30468	239.0
[M+Na]+	600.28662	235.8
[M-H]-	576.29012	249.0
[M+NH4]+	595.33122	239.9
[M+K]+	616.26056	232.1
[M+H-H2O]+	560.29466	225.6
[M+HCOO]-	622.29560	249.5
[M+CH3COO]-	636.31125	260.7
[M+Na-2H]-	598.27207	236.9
[M]+	577.29685	240.3
[M]-	577.29795	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.30468

239.0

[M+Na]+

600.28662

235.8

[M-H]-

576.29012

249.0

[M+NH4]+

595.33122

239.9

[M+K]+

616.26056

232.1

[M+H-H2O]+

560.29466

225.6

[M+HCOO]-

622.29560

249.5

[M+CH3COO]-

636.31125

260.7

[M+Na-2H]-

598.27207

236.9

[M]+

577.29685

240.3

[M]-

577.29795

240.3

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

Schembl8042196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe