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 225.2
[M+Na]+ 493.17339 228.1
[M-H]- 469.17689 232.3
[M+NH4]+ 488.21799 226.6
[M+K]+ 509.14733 210.8
[M+H-H2O]+ 453.18143 216.7
[M+HCOO]- 515.18237 238.7
[M+CH3COO]- 529.19802 216.4
[M+Na-2H]- 491.15884 228.9
[M]+ 470.18362 223.3
[M]- 470.18472 223.3
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.