CID 3732247

Dl-threonine, n-(3-oxo-3-phenylpropyl)-

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]+ 252.123026 158.2
[M+Na]+ 274.104968 161.3
[M-H]- 250.108474 158.3
[M+NH4]+ 269.149573 172.7
[M+K]+ 290.078908 159.7
[M+H-H2O]+ 234.113010 151.5
[M+HCOO]- 296.113951 176.6
[M+CH3COO]- 310.129601 193.4
[M+Na-2H]- 272.090416 158.5
[M]+ 251.11520142 156.7
[M]- 251.11629858 156.7
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.