CID 171520

Einecs 260-167-2

Structural Information

Molecular Formula
C49H35Cl2N7O5
SMILES
CC1=C(C=CC=C1Cl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)NC(=O)C6=CC7=CC=CC=C7C(=C6O)N=NC8=C(C(=CC=C8)Cl)C)O
InChI
InChI=1S/C49H35Cl2N7O5/c1-27-39(50)13-7-15-41(27)55-57-43-35-11-5-3-9-30(35)25-37(45(43)59)48(62)53-32-19-17-29(18-20-32)47(61)52-33-21-23-34(24-22-33)54-49(63)38-26-31-10-4-6-12-36(31)44(46(38)60)58-56-42-16-8-14-40(51)28(42)2/h3-26,59-60H,1-2H3,(H,52,61)(H,53,62)(H,54,63)
InChIKey
JEHUFDCZTMGLEA-UHFFFAOYSA-N
Compound name
4-[(3-chloro-2-methylphenyl)diazenyl]-N-[4-[[4-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]phenyl]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

871.2077 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.21498 255.1
[M+Na]+ 894.19692 267.9
[M-H]- 870.20042 260.8
[M+NH4]+ 889.24152 262.8
[M+K]+ 910.17086 257.6
[M+H-H2O]+ 854.20496 275.3
[M+HCOO]- 916.20590 263.9
[M+CH3COO]- 930.22155 266.8
[M+Na-2H]- 892.18237 290.9
[M]+ 871.20715 305.5
[M]- 871.20825 305.5
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.