CID 3048453

Pyridinium, (oxybis(p-phenylylene)bis(2-oxoethylene))bis(3-hydroxymethyl-, dibromide

Structural Information

Molecular Formula
C28H26N2O5
SMILES
C1=CC(=C[N+](=C1)C(=O)CC2=CC=C(C=C2)OC3=CC=C(C=C3)CC(=O)[N+]4=CC=CC(=C4)CO)CO
InChI
InChI=1S/C28H26N2O5/c31-19-23-3-1-13-29(17-23)27(33)15-21-5-9-25(10-6-21)35-26-11-7-22(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
NSMLFDYVEBPSAG-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]phenoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.18417 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.19145 214.9
[M+Na]+ 493.17339 234.1
[M+NH4]+ 488.21799 221.6
[M+K]+ 509.14733 227.3
[M-H]- 469.17689 223.9
[M+Na-2H]- 491.15884 226.5
[M]+ 470.18362 220.9
[M]- 470.18472 220.9
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.