CID 10209876

1-[3-(succinimidyloxycarbonyl)benzyl]-4-[5-(4-methoxyphenyl)-2-oxazolyl]pyridinium bromide

Structural Information

Molecular Formula
C27H22N3O6
SMILES
COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CC4=CC(=CC=C4)C(=O)ON5C(=O)CCC5=O
InChI
InChI=1S/C27H22N3O6/c1-34-22-7-5-19(6-8-22)23-16-28-26(35-23)20-11-13-29(14-12-20)17-18-3-2-4-21(15-18)27(33)36-30-24(31)9-10-25(30)32/h2-8,11-16H,9-10,17H2,1H3/q+1
InChIKey
IFHWRFGYQKSNKN-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

484.15085 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.15813 218.1
[M+Na]+ 507.14007 223.9
[M-H]- 483.14357 231.8
[M+NH4]+ 502.18467 221.7
[M+K]+ 523.11401 214.8
[M+H-H2O]+ 467.14811 208.3
[M+HCOO]- 529.14905 235.0
[M+CH3COO]- 543.16470 228.1
[M+Na-2H]- 505.12552 216.0
[M]+ 484.15030 220.4
[M]- 484.15140 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

patents stripe