PubChemLite - Schembl8049405 (C34H45N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCN(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/C34H45N3O4S/c1-3-4-23-37(34(38)41-28-29-14-8-5-9-15-29)32-21-25-36(26-22-32)24-20-31(30-16-10-6-11-17-30)27-35(2)42(39,40)33-18-12-7-13-19-33/h5-19,31-32H,3-4,20-28H2,1-2H3

InChIKey

XEUUSWNADIRPSG-UHFFFAOYSA-N

Compound name

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

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]+	592.32033	243.0
[M+Na]+	614.30227	239.2
[M-H]-	590.30577	252.7
[M+NH4]+	609.34687	243.3
[M+K]+	630.27621	235.4
[M+H-H2O]+	574.31031	229.4
[M+HCOO]-	636.31125	253.1
[M+CH3COO]-	650.32690	263.4
[M+Na-2H]-	612.28772	240.4
[M]+	591.31250	244.6
[M]-	591.31360	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.32033

243.0

[M+Na]+

614.30227

239.2

[M-H]-

590.30577

252.7

[M+NH4]+

609.34687

243.3

[M+K]+

630.27621

235.4

[M+H-H2O]+

574.31031

229.4

[M+HCOO]-

636.31125

253.1

[M+CH3COO]-

650.32690

263.4

[M+Na-2H]-

612.28772

240.4

[M]+

591.31250

244.6

[M]-

591.31360

244.6

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

Schembl8049405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe