CID 487228

Phenylalanine, n-[(3-pyridinylcarbonyl)oxy]-, ethyl ester

Structural Information

Molecular Formula
C17H18N2O4
SMILES
CCOC(=O)C(CC1=CC=CC=C1)NOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C17H18N2O4/c1-2-22-17(21)15(11-13-7-4-3-5-8-13)19-23-16(20)14-9-6-10-18-12-14/h3-10,12,15,19H,2,11H2,1H3
InChIKey
LRRGDPGWWFMJEE-UHFFFAOYSA-N
Compound name
[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.12665 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 172.8
[M+Na]+ 337.11587 176.6
[M-H]- 313.11937 177.3
[M+NH4]+ 332.16047 184.6
[M+K]+ 353.08981 174.5
[M+H-H2O]+ 297.12391 163.1
[M+HCOO]- 359.12485 194.1
[M+CH3COO]- 373.14050 206.4
[M+Na-2H]- 335.10132 176.4
[M]+ 314.12610 174.9
[M]- 314.12720 174.9
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.