CID 16131246

Einecs 271-177-1

Structural Information

Molecular Formula
C46H32N8O10
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=C(C=C8)[N+](=O)[O-])OC)O
InChI
InChI=1S/C46H32N8O10/c1-63-39-23-27(53(59)60)17-19-37(39)49-51-41-29-11-5-3-9-25(29)21-33(43(41)55)45(57)47-35-15-7-14-32-31(35)13-8-16-36(32)48-46(58)34-22-26-10-4-6-12-30(26)42(44(34)56)52-50-38-20-18-28(54(61)62)24-40(38)64-2/h3-24,55-56H,1-2H3,(H,47,57)(H,48,58)
InChIKey
PLXWSHOTKFJRMU-UHFFFAOYSA-N
Compound name
3-hydroxy-N-[5-[[3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalene-2-carbonyl]amino]naphthalen-1-yl]-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.2241 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.23138 247.6
[M+Na]+ 879.21332 257.8
[M-H]- 855.21682 255.5
[M+NH4]+ 874.25792 256.8
[M+K]+ 895.18726 251.4
[M+H-H2O]+ 839.22136 234.2
[M+HCOO]- 901.22230 257.9
[M+CH3COO]- 915.23795 307.3
[M+Na-2H]- 877.19877 296.6
[M]+ 856.22355 314.9
[M]- 856.22465 314.9
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.