CID 212576

1,1'-(4,4'-biphenylenebis(carbonylmethylene))bis(3-hydroxypyridinium bromide)

Structural Information

Molecular Formula
C26H22N2O4
SMILES
C1=CC(=C[N+](=C1)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4=CC=CC(=C4)O)O
InChI
InChI=1S/C26H20N2O4/c29-23-3-1-13-27(15-23)17-25(31)21-9-5-19(6-10-21)20-7-11-22(12-8-20)26(32)18-28-14-2-4-24(30)16-28/h1-16H,17-18H2/p+2
InChIKey
SRSMRTHYRNIKDC-UHFFFAOYSA-P
Compound name
2-(3-hydroxypyridin-1-ium-1-yl)-1-[4-[4-[2-(3-hydroxypyridin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.15796 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16524 212.8
[M+Na]+ 449.14718 216.9
[M-H]- 425.15068 220.3
[M+NH4]+ 444.19178 216.1
[M+K]+ 465.12112 199.2
[M+H-H2O]+ 409.15522 205.1
[M+HCOO]- 471.15616 227.0
[M+CH3COO]- 485.17181 210.0
[M+Na-2H]- 447.13263 217.4
[M]+ 426.15741 209.4
[M]- 426.15851 209.4
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.