CID 171515

Einecs 260-129-5

Structural Information

Molecular Formula
C46H32Cl2N6O4
SMILES
CC1=C(C=CC=C1Cl)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)C)O
InChI
InChI=1S/C46H32Cl2N6O4/c1-25-35(47)17-9-19-37(25)51-53-41-29-13-5-3-11-27(29)23-33(43(41)55)45(57)49-39-21-7-16-32-31(39)15-8-22-40(32)50-46(58)34-24-28-12-4-6-14-30(28)42(44(34)56)54-52-38-20-10-18-36(48)26(38)2/h3-24,55-56H,1-2H3,(H,49,57)(H,50,58)
InChIKey
CDUQTTHCTBEGKX-UHFFFAOYSA-N
Compound name
4-[(3-chloro-2-methylphenyl)diazenyl]-N-[5-[[4-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]naphthalen-1-yl]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.1862 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.19348 282.8
[M+Na]+ 825.17542 288.1
[M-H]- 801.17892 299.4
[M+NH4]+ 820.22002 279.8
[M+K]+ 841.14936 284.4
[M+H-H2O]+ 785.18346 266.3
[M+HCOO]- 847.18440 296.0
[M+CH3COO]- 861.20005 285.4
[M+Na-2H]- 823.16087 285.6
[M]+ 802.18565 291.9
[M]- 802.18675 291.9
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.