PubChemLite - Schembl8041458 (C34H45N3O4S)

Structural Information

Molecular Formula

SMILES

CCC(CCN1CCC(CC1)N(CC)C(=O)OCC2=CC=CC=C2)(CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C34H45N3O4S/c1-4-34(30-17-11-7-12-18-30,28-35(3)42(39,40)32-19-13-8-14-20-32)23-26-36-24-21-31(22-25-36)37(5-2)33(38)41-27-29-15-9-6-10-16-29/h6-20,31H,4-5,21-28H2,1-3H3

InChIKey

GCXKPUICDXPXGV-UHFFFAOYSA-N

Compound name

benzyl N-[1-[3-[[benzenesulfonyl(methyl)amino]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]+	592.32033	242.5
[M+Na]+	614.30227	239.4
[M-H]-	590.30577	252.4
[M+NH4]+	609.34687	243.0
[M+K]+	630.27621	235.8
[M+H-H2O]+	574.31031	229.2
[M+HCOO]-	636.31125	252.1
[M+CH3COO]-	650.32690	263.1
[M+Na-2H]-	612.28772	242.2
[M]+	591.31250	244.1
[M]-	591.31360	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.32033

242.5

[M+Na]+

614.30227

239.4

[M-H]-

590.30577

252.4

[M+NH4]+

609.34687

243.0

[M+K]+

630.27621

235.8

[M+H-H2O]+

574.31031

229.2

[M+HCOO]-

636.31125

252.1

[M+CH3COO]-

650.32690

263.1

[M+Na-2H]-

612.28772

242.2

[M]+

591.31250

244.1

[M]-

591.31360

244.1

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

Schembl8041458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe