CID 91539

4531-49-1

Structural Information

Molecular Formula
C34H30Cl2N6O6
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4OC)Cl)Cl
InChI
InChI=1S/C34H30Cl2N6O6/c1-19(43)31(33(45)37-27-9-5-7-11-29(27)47-3)41-39-25-15-13-21(17-23(25)35)22-14-16-26(24(36)18-22)40-42-32(20(2)44)34(46)38-28-10-6-8-12-30(28)48-4/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)
InChIKey
VTGOEJALMFECDQ-UHFFFAOYSA-N
Compound name
2-[[2-chloro-4-[3-chloro-4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2-methoxyphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

24
Patents

688.1604 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.16768 259.0
[M+Na]+ 711.14962 269.4
[M+NH4]+ 706.19422 261.2
[M+K]+ 727.12356 262.5
[M-H]- 687.15312 267.6
[M+Na-2H]- 709.13507 267.1
[M]+ 688.15985 263.0
[M]- 688.16095 263.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe