CID 24891369

N-[4'-hydroxy-(e)-cinnamoyl]-l-aspartic acid

Structural Information

Molecular Formula
C13H13NO6
SMILES
C1=CC(=CC=C1/C=C/C(=O)NC(CC(=O)O)C(=O)O)O
InChI
InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+
InChIKey
FKBRNPNAUOXZMQ-ZZXKWVIFSA-N
Compound name
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

17
Patents

279.07428 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08156 160.7
[M+Na]+ 302.06350 164.7
[M-H]- 278.06700 159.8
[M+NH4]+ 297.10810 173.4
[M+K]+ 318.03744 162.5
[M+H-H2O]+ 262.07154 154.1
[M+HCOO]- 324.07248 178.4
[M+CH3COO]- 338.08813 194.0
[M+Na-2H]- 300.04895 160.1
[M]+ 279.07373 159.0
[M]- 279.07483 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe