CID 3048423

(4,4'-biphenylylenebis(2-oxoethylene))bis(3-formylpyridinium) dibromide

Structural Information

Molecular Formula
C28H22N2O4
SMILES
C1=CC(=C[N+](=C1)C(=O)CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)[N+]4=CC=CC(=C4)C=O)C=O
InChI
InChI=1S/C28H22N2O4/c31-19-23-3-1-13-29(17-23)27(33)15-21-5-9-25(10-6-21)26-11-7-22(8-12-26)16-28(34)30-14-2-4-24(18-30)20-32/h1-14,17-20H,15-16H2/q+2
InChIKey
OJRXUUYSASBQKU-UHFFFAOYSA-N
Compound name
1-[2-[4-[4-[2-(3-formylpyridin-1-ium-1-yl)-2-oxoethyl]phenyl]phenyl]acetyl]pyridin-1-ium-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.15796 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.16524 208.7
[M+Na]+ 473.14718 229.5
[M+NH4]+ 468.19178 216.0
[M+K]+ 489.12112 221.5
[M-H]- 449.15068 218.5
[M+Na-2H]- 471.13263 221.8
[M]+ 450.15741 215.3
[M]- 450.15851 215.3
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.