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]+ 328.15434 178.2
[M+Na]+ 350.13628 180.5
[M-H]- 326.13978 182.2
[M+NH4]+ 345.18088 189.9
[M+K]+ 366.11022 177.4
[M+H-H2O]+ 310.14432 169.3
[M+HCOO]- 372.14526 198.5
[M+CH3COO]- 386.16091 208.0
[M+Na-2H]- 348.12173 179.9
[M]+ 327.14651 178.6
[M]- 327.14761 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.