CID 16131214

Benzamide, 3,3'-[(2-chloro-5-methyl-1,4-phenylene)bis[imino(1-acetyl-2-oxo-2,1-ethanediyl)-2,1-diazenediyl]]bis[4-chloro-n-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-

Structural Information

Molecular Formula
C55H37Cl5F6N8O8
SMILES
CC1=CC(=C(C=C1NC(=O)C(C(=O)C)N=NC2=C(C=CC(=C2)C(=O)NC3=C(C=CC(=C3)C(F)(F)F)OC4=CC=C(C=C4)Cl)Cl)Cl)NC(=O)C(C(=O)C)N=NC5=C(C=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(F)(F)F)OC7=CC=C(C=C7)Cl)Cl
InChI
InChI=1S/C55H37Cl5F6N8O8/c1-26-20-41(68-53(80)49(28(3)76)74-72-43-22-30(5-17-38(43)59)51(78)70-45-24-32(55(64,65)66)7-19-47(45)82-36-14-10-34(57)11-15-36)39(60)25-40(26)67-52(79)48(27(2)75)73-71-42-21-29(4-16-37(42)58)50(77)69-44-23-31(54(61,62)63)6-18-46(44)81-35-12-8-33(56)9-13-35/h4-25,48-49H,1-3H3,(H,67,79)(H,68,80)(H,69,77)(H,70,78)
InChIKey
VOCMTGRPDQPZFA-UHFFFAOYSA-N
Compound name
4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

1226.1082 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1227.1155 273.8
[M+Na]+ 1249.0974 284.8
[M-H]- 1225.1009 283.6
[M+NH4]+ 1244.1420 281.4
[M+K]+ 1265.0714 271.3
[M+H-H2O]+ 1209.1055 256.5
[M+HCOO]- 1271.1064 282.0
[M+CH3COO]- 1285.1221 284.2
[M+Na-2H]- 1247.0829 313.5
[M]+ 1226.1077 320.7
[M]- 1226.1087 320.7
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