CID 91872586

(2s)-2-{[(benzyloxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid

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]+ 301.11828 168.3
[M+Na]+ 323.10022 172.1
[M-H]- 299.10372 171.7
[M+NH4]+ 318.14482 179.9
[M+K]+ 339.07416 169.4
[M+H-H2O]+ 283.10826 159.2
[M+HCOO]- 345.10920 188.5
[M+CH3COO]- 359.12485 201.1
[M+Na-2H]- 321.08567 172.0
[M]+ 300.11045 168.2
[M]- 300.11155 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.