CID 212635

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

Structural Information

Molecular Formula
C28H22N2O6
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)C(=O)O)C(=O)O
InChI
InChI=1S/C28H20N2O6/c31-25(17-29-13-1-3-23(15-29)27(33)34)21-9-5-19(6-10-21)20-7-11-22(12-8-20)26(32)18-30-14-2-4-24(16-30)28(35)36/h1-16H,17-18H2/p+2
InChIKey
JQODLWXDVARATA-UHFFFAOYSA-P
Compound name
1-[2-[4-[4-[2-(3-carboxypyridin-1-ium-1-yl)acetyl]phenyl]phenyl]-2-oxoethyl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.1478 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.15508 211.7
[M+Na]+ 505.13702 229.6
[M+NH4]+ 500.18162 217.0
[M+K]+ 521.11096 225.2
[M-H]- 481.14052 219.3
[M+Na-2H]- 503.12247 222.3
[M]+ 482.14725 216.9
[M]- 482.14835 216.9
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.