CID 91872586

37535-53-8

Structural Information

Molecular Formula
C16H16N2O4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=NC=C2)C(=O)O
InChI
InChI=1S/C16H16N2O4/c19-15(20)14(10-12-6-8-17-9-7-12)18-16(21)22-11-13-4-2-1-3-5-13/h1-9,14H,10-11H2,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKey
OZAKUELEMVNARK-AWEZNQCLSA-N
Compound name
(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.111 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.118276 168.3
[M+Na]+ 323.100218 172.1
[M-H]- 299.103724 171.7
[M+NH4]+ 318.144823 179.9
[M+K]+ 339.074158 169.4
[M+H-H2O]+ 283.108260 159.2
[M+HCOO]- 345.109201 188.5
[M+CH3COO]- 359.124851 201.1
[M+Na-2H]- 321.085666 172.0
[M]+ 300.11045142 168.2
[M]- 300.11154858 168.2
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.