CID 44151629

1,3'-bipyridinium, 5',5'''-(1,2-ethanediylbis(4,1-phenylene-2,1-diazenediyl))bis(1',2'-dihydro-6'-hydroxy-4'-methyl-2'-oxo-, 2-hydroxypropanate (1:2)

Structural Information

Molecular Formula
C36H32N8O4
SMILES
CC1=CC(=O)NC(=C1[N+]2=CC=CC(=C2)N=NC3=CC=C(C=C3)CCC4=CC=C(C=C4)N=NC5=C[N+](=CC=C5)C6=C(NC(=O)C=C6C)O)O
InChI
InChI=1S/C36H30N8O4/c1-23-19-31(45)37-35(47)33(23)43-17-3-5-29(21-43)41-39-27-13-9-25(10-14-27)7-8-26-11-15-28(16-12-26)40-42-30-6-4-18-44(22-30)34-24(2)20-32(46)38-36(34)48/h3-6,9-22H,7-8H2,1-2H3,(H2-2,37,38,45,46,47,48)/p+2
InChIKey
KIORYQGVFWAACI-UHFFFAOYSA-P
Compound name
6-hydroxy-5-[3-[[4-[2-[4-[[1-(2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)pyridin-1-ium-3-yl]diazenyl]phenyl]ethyl]phenyl]diazenyl]pyridin-1-ium-1-yl]-4-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

640.25464 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.26192 256.8
[M+Na]+ 663.24386 277.8
[M+NH4]+ 658.28846 261.2
[M+K]+ 679.21780 269.1
[M-H]- 639.24736 271.6
[M+Na-2H]- 661.22931 271.3
[M]+ 640.25409 264.6
[M]- 640.25519 264.6
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.