CID 110481

Einecs 271-303-5

Structural Information

Molecular Formula
C45H29Cl2N7O7
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC=CC5=C4C=CC=C5NC(=O)C6=CC7=CC=CC=C7C(=C6O)N=NC8=C(C(=CC=C8)Cl)Cl)O
InChI
InChI=1S/C45H29Cl2N7O7/c1-61-38-23-26(54(59)60)19-20-36(38)50-52-40-27-11-4-2-9-24(27)21-31(42(40)55)44(57)48-34-16-6-14-30-29(34)13-7-17-35(30)49-45(58)32-22-25-10-3-5-12-28(25)41(43(32)56)53-51-37-18-8-15-33(46)39(37)47/h2-23,55-56H,1H3,(H,48,57)(H,49,58)
InChIKey
FJOVXJODQXFEAB-UHFFFAOYSA-N
Compound name
4-[(2,3-dichlorophenyl)diazenyl]-3-hydroxy-N-[5-[[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalene-2-carbonyl]amino]naphthalen-1-yl]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.1506 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.15788 234.1
[M+Na]+ 872.13982 246.2
[M-H]- 848.14332 240.5
[M+NH4]+ 867.18442 242.7
[M+K]+ 888.11376 237.9
[M+H-H2O]+ 832.14786 219.6
[M+HCOO]- 894.14880 244.3
[M+CH3COO]- 908.16445 309.9
[M+Na-2H]- 870.12527 276.6
[M]+ 849.15005 292.0
[M]- 849.15115 292.0
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.