CID 44151629

1,3'-bipyridinium, 5',5'''-(1,2-ethanediylbis(4,1-phenyleneazo))bis(1',2'-dihydro-6'-hydroxy-4'-methyl-2'-oxo-, salt with 2-hydroxypropanoic acid (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 264.4
[M+Na]+ 663.24386 268.1
[M-H]- 639.24736 277.8
[M+NH4]+ 658.28846 256.3
[M+K]+ 679.21780 248.2
[M+H-H2O]+ 623.25190 250.3
[M+HCOO]- 685.25284 281.8
[M+CH3COO]- 699.26849 263.2
[M+Na-2H]- 661.22931 271.9
[M]+ 640.25409 262.1
[M]- 640.25519 262.1
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.