PubChemLite - 90268-24-9 (C36H33Cl3N6O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl)C

InChI

InChI=1S/C36H33Cl3N6O6/c1-18-7-10-27(19(2)13-18)40-35(48)33(20(3)46)44-42-28-11-8-22(14-24(28)37)23-9-12-29(25(38)15-23)43-45-34(21(4)47)36(49)41-30-17-31(50-5)26(39)16-32(30)51-6/h7-17,33-34H,1-6H3,(H,40,48)(H,41,49)

InChIKey

CTCGHGAGCLXAHB-UHFFFAOYSA-N

Compound name

2-[[2-chloro-4-[3-chloro-4-[[1-(4-chloro-2,5-dimethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide

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]+	751.15998	278.0
[M+Na]+	773.14192	281.3
[M-H]-	749.14542	293.1
[M+NH4]+	768.18652	277.1
[M+K]+	789.11586	280.6
[M+H-H2O]+	733.14996	266.7
[M+HCOO]-	795.15090	290.6
[M+CH3COO]-	809.16655	305.7
[M+Na-2H]-	771.12737	271.3
[M]+	750.15215	292.2
[M]-	750.15325	292.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.15998

278.0

[M+Na]+

773.14192

281.3

[M-H]-

749.14542

293.1

[M+NH4]+

768.18652

277.1

[M+K]+

789.11586

280.6

[M+H-H2O]+

733.14996

266.7

[M+HCOO]-

795.15090

290.6

[M+CH3COO]-

809.16655

305.7

[M+Na-2H]-

771.12737

271.3

[M]+

750.15215

292.2

[M]-

750.15325

292.2

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

90268-24-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe