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 222.3
[M+Na]+ 477.17849 225.6
[M-H]- 453.18199 229.4
[M+NH4]+ 472.22309 224.5
[M+K]+ 493.15243 207.5
[M+H-H2O]+ 437.18653 214.2
[M+HCOO]- 499.18747 235.8
[M+CH3COO]- 513.20312 214.4
[M+Na-2H]- 475.16394 225.8
[M]+ 454.18872 219.2
[M]- 454.18982 219.2
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.