CID 10209876

155862-95-6

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

156
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 212.9
[M+Na]+ 507.14007 229.5
[M+NH4]+ 502.18467 218.2
[M+K]+ 523.11401 227.6
[M-H]- 483.14357 222.1
[M+Na-2H]- 505.12552 222.3
[M]+ 484.15030 218.1
[M]- 484.15140 218.1
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