Ns00117559 (C31H36N4O4S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCC3=CC=CC=C3)/C=C/S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C31H36N4O4S/c36-30(29(24-26-12-6-2-7-13-26)34-31(37)35-21-19-32-20-22-35)33-27(17-16-25-10-4-1-5-11-25)18-23-40(38,39)28-14-8-3-9-15-28/h1-15,18,23,27,29,32H,16-17,19-22,24H2,(H,33,36)(H,34,37)/b23-18+

InChIKey

NWGHXYFZUNRWJM-PTGBLXJZSA-N

Compound name

N-[1-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperazine-1-carboxamide

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]+	561.252976	228.1
[M+Na]+	583.234918	224.3
[M-H]-	559.238424	233.0
[M+NH4]+	578.279523	226.2
[M+K]+	599.208858	217.5
[M+H-H2O]+	543.242960	215.9
[M+HCOO]-	605.243901	234.2
[M+CH3COO]-	619.259551	247.8
[M+Na-2H]-	581.220366	227.7
[M]+	560.24515142	222.3
[M]-	560.24624858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.252976

228.1

[M+Na]+

583.234918

224.3

[M-H]-

559.238424

233.0

[M+NH4]+

578.279523

226.2

[M+K]+

599.208858

217.5

[M+H-H2O]+

543.242960

215.9

[M+HCOO]-

605.243901

234.2

[M+CH3COO]-

619.259551

247.8

[M+Na-2H]-

581.220366

227.7

[M]+

560.24515142

222.3

[M]-

560.24624858

222.3

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

Ns00117559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe