PubChemLite - Allyloxy-2 n-((benzyl-4 piperazinyl-1)-3 hydroxy-2 propyl) n-(methyl-4 benzenesulfonyl)aniline (C30H37N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(CN2CCN(CC2)CC3=CC=CC=C3)O)C4=CC=CC=C4OCC=C

InChI

InChI=1S/C30H37N3O4S/c1-3-21-37-30-12-8-7-11-29(30)33(38(35,36)28-15-13-25(2)14-16-28)24-27(34)23-32-19-17-31(18-20-32)22-26-9-5-4-6-10-26/h3-16,27,34H,1,17-24H2,2H3

InChIKey

MQURHQICQJJARX-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-4-methyl-N-(2-prop-2-enoxyphenyl)benzenesulfonamide

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]+	536.25778	228.6
[M+Na]+	558.23972	229.0
[M-H]-	534.24322	235.9
[M+NH4]+	553.28432	229.5
[M+K]+	574.21366	222.7
[M+H-H2O]+	518.24776	215.7
[M+HCOO]-	580.24870	236.8
[M+CH3COO]-	594.26435	247.7
[M+Na-2H]-	556.22517	226.8
[M]+	535.24995	228.5
[M]-	535.25105	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.25778

228.6

[M+Na]+

558.23972

229.0

[M-H]-

534.24322

235.9

[M+NH4]+

553.28432

229.5

[M+K]+

574.21366

222.7

[M+H-H2O]+

518.24776

215.7

[M+HCOO]-

580.24870

236.8

[M+CH3COO]-

594.26435

247.7

[M+Na-2H]-

556.22517

226.8

[M]+

535.24995

228.5

[M]-

535.25105

228.5

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

Allyloxy-2 n-((benzyl-4 piperazinyl-1)-3 hydroxy-2 propyl) n-(methyl-4 benzenesulfonyl)aniline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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