CID 165366357

72102-94-4

Structural Information

Molecular Formula
C54H34Cl6F6N8O8
SMILES
CC(=O)C(C(=O)NC1=CC(=C(C=C1Cl)NC(=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)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/C54H34Cl6F6N8O8/c1-25(75)47(73-71-41-19-27(3-15-35(41)57)49(77)69-43-21-29(53(61,62)63)5-17-45(43)81-33-11-7-31(55)8-12-33)51(79)67-39-23-38(60)40(24-37(39)59)68-52(80)48(26(2)76)74-72-42-20-28(4-16-36(42)58)50(78)70-44-22-30(54(64,65)66)6-18-46(44)82-34-13-9-32(56)10-14-34/h3-24,47-48H,1-2H3,(H,67,79)(H,68,80)(H,69,77)(H,70,78)
InChIKey
ZQQOQFPAIWMXDZ-UHFFFAOYSA-N
Compound name
4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1246.0535 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1247.0608 266.4
[M+Na]+ 1269.0427 276.9
[M-H]- 1245.0462 275.7
[M+NH4]+ 1264.0873 273.7
[M+K]+ 1285.0167 264.4
[M+H-H2O]+ 1229.0508 250.7
[M+HCOO]- 1291.0517 274.5
[M+CH3COO]- 1305.0674 276.7
[M+Na-2H]- 1267.0282 304.5
[M]+ 1246.0530 310.1
[M]- 1246.0540 310.1
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

No patent data available for this compound.