CID 110639

3,3'-[(2,5-dimethyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-n-(5-chloro-o-tolyl)benzamide]

Structural Information

Molecular Formula
C44H38Cl4N8O6
SMILES
CC1=C(C=C(C=C1)Cl)NC(=O)C2=CC(=C(C=C2)Cl)N=NC(C(=O)C)C(=O)NC3=CC(=C(C=C3C)NC(=O)C(C(=O)C)N=NC4=C(C=CC(=C4)C(=O)NC5=C(C=CC(=C5)Cl)C)Cl)C
InChI
InChI=1S/C44H38Cl4N8O6/c1-21-7-11-29(45)19-35(21)49-41(59)27-9-13-31(47)37(17-27)53-55-39(25(5)57)43(61)51-33-15-24(4)34(16-23(33)3)52-44(62)40(26(6)58)56-54-38-18-28(10-14-32(38)48)42(60)50-36-20-30(46)12-8-22(36)2/h7-20,39-40H,1-6H3,(H,49,59)(H,50,60)(H,51,61)(H,52,62)
InChIKey
MLIPLRICHBJSFY-UHFFFAOYSA-N
Compound name
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(5-chloro-2-methylphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

97
Patents

914.1669 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.17418 251.3
[M+Na]+ 937.15612 260.2
[M-H]- 913.15962 258.8
[M+NH4]+ 932.20072 258.3
[M+K]+ 953.13006 249.5
[M+H-H2O]+ 897.16416 234.4
[M+HCOO]- 959.16510 259.3
[M+CH3COO]- 973.18075 330.7
[M+Na-2H]- 935.14157 292.6
[M]+ 914.16635 299.6
[M]- 914.16745 299.6
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