PubChemLite - Glycine, n-((2-acetyl-7-((4-chlorophenyl)methoxy)-4-benzofuranyl)sulfonyl)-n-((4-chlorophenyl)methyl)- (C26H21Cl2NO7S)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC2=C(C=CC(=C2O1)OCC3=CC=C(C=C3)Cl)S(=O)(=O)N(CC4=CC=C(C=C4)Cl)CC(=O)O

InChI

InChI=1S/C26H21Cl2NO7S/c1-16(30)23-12-21-24(11-10-22(26(21)36-23)35-15-18-4-8-20(28)9-5-18)37(33,34)29(14-25(31)32)13-17-2-6-19(27)7-3-17/h2-12H,13-15H2,1H3,(H,31,32)

InChIKey

SPEGYSDDNCIUBT-UHFFFAOYSA-N

Compound name

2-[[2-acetyl-7-[(4-chlorophenyl)methoxy]-1-benzofuran-4-yl]sulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid

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]+	562.04884	226.6
[M+Na]+	584.03078	234.8
[M-H]-	560.03428	238.7
[M+NH4]+	579.07538	233.8
[M+K]+	600.00472	231.5
[M+H-H2O]+	544.03882	220.1
[M+HCOO]-	606.03976	233.5
[M+CH3COO]-	620.05541	247.3
[M+Na-2H]-	582.01623	226.5
[M]+	561.04101	241.3
[M]-	561.04211	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.04884

226.6

[M+Na]+

584.03078

234.8

[M-H]-

560.03428

238.7

[M+NH4]+

579.07538

233.8

[M+K]+

600.00472

231.5

[M+H-H2O]+

544.03882

220.1

[M+HCOO]-

606.03976

233.5

[M+CH3COO]-

620.05541

247.3

[M+Na-2H]-

582.01623

226.5

[M]+

561.04101

241.3

[M]-

561.04211

241.3

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

Glycine, n-((2-acetyl-7-((4-chlorophenyl)methoxy)-4-benzofuranyl)sulfonyl)-n-((4-chlorophenyl)methyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe