CID 203211

1-(((4-carboxy-3-hydroxyphenyl)carbamoyl)methyl)-1-methylpiperidinium iodide ethyl ester

Structural Information

Molecular Formula
C17H25N2O4
SMILES
CCOC(=O)C1=C(C=C(C=C1)NC(=O)C[N+]2(CCCCC2)C)O
InChI
InChI=1S/C17H24N2O4/c1-3-23-17(22)14-8-7-13(11-15(14)20)18-16(21)12-19(2)9-5-4-6-10-19/h7-8,11H,3-6,9-10,12H2,1-2H3,(H-,18,20,21,22)/p+1
InChIKey
WBYCXSQNZKGUQA-UHFFFAOYSA-O
Compound name
ethyl 2-hydroxy-4-[[2-(1-methylpiperidin-1-ium-1-yl)acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.18143 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18871 174.6
[M+Na]+ 344.17065 185.7
[M+NH4]+ 339.21525 182.6
[M+K]+ 360.14459 179.4
[M-H]- 320.17415 178.0
[M+Na-2H]- 342.15610 181.2
[M]+ 321.18088 177.2
[M]- 321.18198 177.2
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.