CID 3048451

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

Structural Information

Molecular Formula
C28H26N2O5
SMILES
C1CC2=CC=C1C2(C(=O)[N+]3=CC=CC=C3CO)OC4(C5=CC=C4CC5)C(=O)[N+]6=CC=CC=C6CO
InChI
InChI=1S/C28H26N2O5/c31-17-23-5-1-3-15-29(23)25(33)27(19-7-8-20(27)10-9-19)35-28(21-11-12-22(28)14-13-21)26(34)30-16-4-2-6-24(30)18-32/h1-8,11-12,15-16,31-32H,9-10,13-14,17-18H2/q+2
InChIKey
QJKOBNJFANKADB-UHFFFAOYSA-N
Compound name
[7-[[7-[2-(hydroxymethyl)pyridin-1-ium-1-carbonyl]-7-bicyclo[2.2.1]hepta-1,3-dienyl]oxy]-7-bicyclo[2.2.1]hepta-1,3-dienyl]-[2-(hydroxymethyl)pyridin-1-ium-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.18417 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.19145 218.4
[M+Na]+ 493.17339 223.6
[M-H]- 469.17689 227.7
[M+NH4]+ 488.21799 234.3
[M+K]+ 509.14733 208.4
[M+H-H2O]+ 453.18143 216.2
[M+HCOO]- 515.18237 232.3
[M+CH3COO]- 529.19802 214.4
[M+Na-2H]- 491.15884 219.6
[M]+ 470.18362 220.4
[M]- 470.18472 220.4
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.