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 272.3
[M+Na]+ 706.24966 275.6
[M-H]- 682.25316 286.4
[M+NH4]+ 701.29426 262.7
[M+K]+ 722.22360 257.7
[M+H-H2O]+ 666.25770 258.6
[M+HCOO]- 728.25864 289.6
[M+CH3COO]- 742.27429 274.9
[M+Na-2H]- 704.23511 278.8
[M]+ 683.25989 270.7
[M]- 683.26099 270.7
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.