CID 6449725

Dl-phenylalanine, n-(1-oxo-3-phenyl-2-propenyl)-, methyl ester, (e)-

Structural Information

Molecular Formula
C19H19NO3
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C19H19NO3/c1-23-19(22)17(14-16-10-6-3-7-11-16)20-18(21)13-12-15-8-4-2-5-9-15/h2-13,17H,14H2,1H3,(H,20,21)/b13-12+/t17-/m0/s1
InChIKey
OKRWEGGCEZPSQB-UJGDBWEASA-N
Compound name
methyl (2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

309.1365 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14378 174.7
[M+Na]+ 332.12572 178.2
[M-H]- 308.12922 180.4
[M+NH4]+ 327.17032 188.2
[M+K]+ 348.09966 174.6
[M+H-H2O]+ 292.13376 166.0
[M+HCOO]- 354.13470 196.7
[M+CH3COO]- 368.15035 206.2
[M+Na-2H]- 330.11117 176.8
[M]+ 309.13595 174.8
[M]- 309.13705 174.8
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.