CID 3086023

Einecs 278-130-4

Structural Information

Molecular Formula
C37H33N9O5
SMILES
CC1=C[N+](=CC=C1)C2=C(C(=C(NC2=O)O)N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)N=NC5=C(NC(=O)C(=C5C)[N+]6=CC=CC(=C6)C)O)C
InChI
InChI=1S/C37H31N9O5/c1-21-7-5-17-45(19-21)31-23(3)29(34(48)39-36(31)50)43-41-27-11-9-25(10-12-27)33(47)38-26-13-15-28(16-14-26)42-44-30-24(4)32(37(51)40-35(30)49)46-18-6-8-22(2)20-46/h5-20H,1-4H3,(H3-2,38,39,40,41,42,43,44,47,48,49,50,51)/p+2
InChIKey
VJYLBTHFOUXYEO-UHFFFAOYSA-P
Compound name
4-[[2-hydroxy-4-methyl-5-(3-methylpyridin-1-ium-1-yl)-6-oxo-1H-pyridin-3-yl]diazenyl]-N-[4-[[2-hydroxy-4-methyl-5-(3-methylpyridin-1-ium-1-yl)-6-oxo-1H-pyridin-3-yl]diazenyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

683.26044 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.26772 264.5
[M+Na]+ 706.24966 283.8
[M+NH4]+ 701.29426 267.3
[M+K]+ 722.22360 246.6
[M-H]- 682.25316 278.9
[M+Na-2H]- 704.23511 260.3
[M]+ 683.25989 271.7
[M]- 683.26099 271.7
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.