CID 101826298

76233-82-4

Structural Information

Molecular Formula
C42H32Cl6N8O6
SMILES
CC1=CC(=C(C=C1NC(=O)C(C(=O)C)N=NC2=C(C=CC(=C2)C(=O)NC3=C(C=CC(=C3)Cl)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=CC(=C4)C(=O)NC5=C(C=CC(=C5)Cl)Cl)Cl
InChI
InChI=1S/C42H32Cl6N8O6/c1-19-13-32(50-42(62)38(22(4)58)56-54-36-16-24(6-10-30(36)48)40(60)52-34-18-26(44)8-12-28(34)46)20(2)14-31(19)49-41(61)37(21(3)57)55-53-35-15-23(5-9-29(35)47)39(59)51-33-17-25(43)7-11-27(33)45/h5-18,37-38H,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)
InChIKey
HIZWWNRIKFQNJD-UHFFFAOYSA-N
Compound name
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[(2,5-dichlorophenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(2,5-dichlorophenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

954.0576 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.064876 237.5
[M+Na]+ 977.046818 246.0
[M-H]- 953.050324 244.4
[M+NH4]+ 972.091423 244.0
[M+K]+ 993.020758 236.7
[M+H-H2O]+ 937.054860 223.5
[M+HCOO]- 999.055801 245.4
[M+CH3COO]- 1013.071451 321.6
[M+Na-2H]- 975.032266 276.0
[M]+ 954.05705142 279.9
[M]- 954.05814858 279.9
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