CID 136171001

42222-36-6

Structural Information

Molecular Formula
C44H30Cl2N6O8
SMILES
COC(=O)C1=C(C=C(C=C1)Cl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC=C(C=C4)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)Cl)C(=O)OC)O
InChI
InChI=1S/C44H30Cl2N6O8/c1-59-43(57)31-17-11-25(45)21-35(31)49-51-37-29-9-5-3-7-23(29)19-33(39(37)53)41(55)47-27-13-15-28(16-14-27)48-42(56)34-20-24-8-4-6-10-30(24)38(40(34)54)52-50-36-22-26(46)12-18-32(36)44(58)60-2/h3-22,53-54H,1-2H3,(H,47,55)(H,48,56)
InChIKey
FQEWMFIEPYORTF-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2-[[3-[[4-[[4-[(5-chloro-2-methoxycarbonylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.1502 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.15748 242.0
[M+Na]+ 863.13942 247.5
[M+NH4]+ 858.18402 247.2
[M+K]+ 879.11336 247.5
[M-H]- 839.14292 242.7
[M+Na-2H]- 861.12487 265.7
[M]+ 840.14965 245.5
[M]- 840.15075 245.5
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.