CID 162394134

Einecs 290-824-9

Structural Information

Molecular Formula
C36H33Cl3N6O6
SMILES
CC1=CC(=C(C=C1)NC(=O)/C(=C(\C)/O)/N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=N/C(=C(\C)/O)/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/h7-17,46-47H,1-6H3,(H,40,48)(H,41,49)/b33-20-,34-21+,44-42?,45-43?
InChIKey
AKFQPPWEZQPEOU-AXPABZMGSA-N
Compound name
(Z)-2-[[2-chloro-4-[3-chloro-4-[[(E)-1-(4-chloro-2,5-dimethoxyanilino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-hydroxybut-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

750.1527 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.15998 276.5
[M+Na]+ 773.14192 279.2
[M-H]- 749.14542 289.4
[M+NH4]+ 768.18652 274.7
[M+K]+ 789.11586 277.7
[M+H-H2O]+ 733.14996 266.4
[M+HCOO]- 795.15090 286.7
[M+CH3COO]- 809.16655 301.6
[M+Na-2H]- 771.12737 269.3
[M]+ 750.15215 287.4
[M]- 750.15325 287.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.