PubChemLite - 5567-15-7 (C36H32Cl4N6O8)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)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

InChI

InChI=1S/C36H32Cl4N6O8/c1-17(47)33(35(49)41-27-15-29(51-3)23(39)13-31(27)53-5)45-43-25-9-7-19(11-21(25)37)20-8-10-26(22(38)12-20)44-46-34(18(2)48)36(50)42-28-16-30(52-4)24(40)14-32(28)54-6/h7-16,33-34H,1-6H3,(H,41,49)(H,42,50)

InChIKey

NKXPXRNUMARIMZ-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-(4-chloro-2,5-dimethoxyphenyl)-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]+	817.11088	280.0
[M+Na]+	839.09282	283.1
[M-H]-	815.09632	293.7
[M+NH4]+	834.13742	277.3
[M+K]+	855.06676	285.1
[M+H-H2O]+	799.10086	270.1
[M+HCOO]-	861.10180	288.0
[M+CH3COO]-	875.11745	310.9
[M+Na-2H]-	837.07827	273.2
[M]+	816.10305	296.9
[M]-	816.10415	296.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.11088

280.0

[M+Na]+

839.09282

283.1

[M-H]-

815.09632

293.7

[M+NH4]+

834.13742

277.3

[M+K]+

855.06676

285.1

[M+H-H2O]+

799.10086

270.1

[M+HCOO]-

861.10180

288.0

[M+CH3COO]-

875.11745

310.9

[M+Na-2H]-

837.07827

273.2

[M]+

816.10305

296.9

[M]-

816.10415

296.9

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

5567-15-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe