CID 136171001

Dtxsid70885861

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 252.6
[M+Na]+ 863.13942 263.4
[M-H]- 839.14292 257.9
[M+NH4]+ 858.18402 259.4
[M+K]+ 879.11336 252.6
[M+H-H2O]+ 823.14746 234.9
[M+HCOO]- 885.14840 260.6
[M+CH3COO]- 899.16405 263.7
[M+Na-2H]- 861.12487 286.3
[M]+ 840.14965 298.2
[M]- 840.15075 298.2
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.