PubChemLite - Einecs 271-172-4 (C39H53ClN2O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=CC=C1C(=O)CC(=O)NC2=C(C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3)Cl

InChI

InChI=1S/C39H53ClN2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-29-47-38-26-21-20-25-34(38)37(43)31-39(44)41-36-30-33(27-28-35(36)40)48(45,46)42-32-23-18-17-19-24-32/h17-21,23-28,30,42H,2-16,22,29,31H2,1H3,(H,41,44)

InChIKey

DFKPOYWYIKFZJL-UHFFFAOYSA-N

Compound name

N-[2-chloro-5-(phenylsulfamoyl)phenyl]-3-(2-octadecoxyphenyl)-3-oxopropanamide

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]+	697.34364	272.6
[M+Na]+	719.32558	270.3
[M-H]-	695.32908	278.3
[M+NH4]+	714.37018	270.9
[M+K]+	735.29952	261.8
[M+H-H2O]+	679.33362	260.3
[M+HCOO]-	741.33456	280.2
[M+CH3COO]-	755.35021	279.2
[M+Na-2H]-	717.31103	267.3
[M]+	696.33581	283.8
[M]-	696.33691	283.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.34364

272.6

[M+Na]+

719.32558

270.3

[M-H]-

695.32908

278.3

[M+NH4]+

714.37018

270.9

[M+K]+

735.29952

261.8

[M+H-H2O]+

679.33362

260.3

[M+HCOO]-

741.33456

280.2

[M+CH3COO]-

755.35021

279.2

[M+Na-2H]-

717.31103

267.3

[M]+

696.33581

283.8

[M]-

696.33691

283.8

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

Einecs 271-172-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe