CID 85802

15110-84-6

Structural Information

Molecular Formula
C36H34Cl2N6O8
SMILES
CC(=O)C(C(=O)NC1=C(C=CC(=C1)OC)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=C(C=CC(=C4)OC)OC)Cl)Cl
InChI
InChI=1S/C36H34Cl2N6O8/c1-19(45)33(35(47)39-29-17-23(49-3)9-13-31(29)51-5)43-41-27-11-7-21(15-25(27)37)22-8-12-28(26(38)16-22)42-44-34(20(2)46)36(48)40-30-18-24(50-4)10-14-32(30)52-6/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)
InChIKey
JCCCQHUBURSMDX-UHFFFAOYSA-N
Compound name
2-[[2-chloro-4-[3-chloro-4-[[1-(2,5-dimethoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

748.1815 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.18878 270.5
[M+Na]+ 771.17072 280.1
[M+NH4]+ 766.21532 271.3
[M+K]+ 787.14466 274.4
[M-H]- 747.17422 278.3
[M+Na-2H]- 769.15617 277.1
[M]+ 748.18095 274.1
[M]- 748.18205 274.1
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

patents stripe