PubChemLite - Schembl8041998 (C32H41N3O4S)

Structural Information

Molecular Formula

SMILES

CCN(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/C32H41N3O4S/c1-3-35(32(36)39-26-27-13-7-4-8-14-27)30-20-23-34(24-21-30)22-19-29(28-15-9-5-10-16-28)25-33(2)40(37,38)31-17-11-6-12-18-31/h4-18,29-30H,3,19-26H2,1-2H3

InChIKey

ZXGGAWLLOZVQTA-UHFFFAOYSA-N

Compound name

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]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]+	564.28908	235.1
[M+Na]+	586.27102	232.3
[M-H]-	562.27452	245.2
[M+NH4]+	581.31562	236.6
[M+K]+	602.24496	228.8
[M+H-H2O]+	546.27906	221.9
[M+HCOO]-	608.28000	245.8
[M+CH3COO]-	622.29565	257.9
[M+Na-2H]-	584.25647	233.4
[M]+	563.28125	236.1
[M]-	563.28235	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.28908

235.1

[M+Na]+

586.27102

232.3

[M-H]-

562.27452

245.2

[M+NH4]+

581.31562

236.6

[M+K]+

602.24496

228.8

[M+H-H2O]+

546.27906

221.9

[M+HCOO]-

608.28000

245.8

[M+CH3COO]-

622.29565

257.9

[M+Na-2H]-

584.25647

233.4

[M]+

563.28125

236.1

[M]-

563.28235

236.1

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

Schembl8041998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe