CID 3732247

N-(3-oxo-3-phenylpropyl)-dl-threonine

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C(C(=O)O)NCCC(=O)C1=CC=CC=C1)O
InChI
InChI=1S/C13H17NO4/c1-9(15)12(13(17)18)14-8-7-11(16)10-5-3-2-4-6-10/h2-6,9,12,14-15H,7-8H2,1H3,(H,17,18)
InChIKey
KWKQHVWWHRVHNW-UHFFFAOYSA-N
Compound name
3-hydroxy-2-[(3-oxo-3-phenylpropyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.11575 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 158.1
[M+Na]+ 274.10497 165.5
[M+NH4]+ 269.14957 162.9
[M+K]+ 290.07891 162.8
[M-H]- 250.10847 157.0
[M+Na-2H]- 272.09042 160.6
[M]+ 251.11520 158.2
[M]- 251.11630 158.2
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.