CID 3048427

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

Structural Information

Molecular Formula
C28H26N2O4
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)CO)CO
InChI
InChI=1S/C28H26N2O4/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/h1-14,17-18,31-32H,15-16,19-20H2/q+2
InChIKey
ZTVBZURBOPZWEX-UHFFFAOYSA-N
Compound name
1-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-2-[4-[4-[2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-2-oxoethyl]phenyl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.18927 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.19655 212.0
[M+Na]+ 477.17849 231.8
[M+NH4]+ 472.22309 219.2
[M+K]+ 493.15243 224.4
[M-H]- 453.18199 221.4
[M+Na-2H]- 475.16394 224.0
[M]+ 454.18872 218.3
[M]- 454.18982 218.3
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.