CID 47594

Dl-3-(benzyloxy)-n-hydrocinnamoylalanine sodium salt

Structural Information

Molecular Formula
C19H21NO4
SMILES
C1=CC=C(C=C1)CCC(=O)NC(COCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H21NO4/c21-18(12-11-15-7-3-1-4-8-15)20-17(19(22)23)14-24-13-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,20,21)(H,22,23)
InChIKey
SJKXLIIJZJECQY-UHFFFAOYSA-N
Compound name
3-phenylmethoxy-2-(3-phenylpropanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14706 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.154336 178.2
[M+Na]+ 350.136278 180.5
[M-H]- 326.139784 182.2
[M+NH4]+ 345.180883 189.9
[M+K]+ 366.110218 177.4
[M+H-H2O]+ 310.144320 169.3
[M+HCOO]- 372.145261 198.5
[M+CH3COO]- 386.160911 208.0
[M+Na-2H]- 348.121726 179.9
[M]+ 327.14651142 178.6
[M]- 327.14760858 178.6
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.