CID 24891368

Caffeoyl aspartic acid

Structural Information

Molecular Formula
C13H13NO7
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NC(CC(=O)O)C(=O)O)O)O
InChI
InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5,8,15-16H,6H2,(H,14,17)(H,18,19)(H,20,21)/b4-2+
InChIKey
YNHFZQQNJPOYRC-DUXPYHPUSA-N
Compound name
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

295.0692 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.07648 162.8
[M+Na]+ 318.05842 167.0
[M-H]- 294.06192 160.8
[M+NH4]+ 313.10302 174.3
[M+K]+ 334.03236 164.9
[M+H-H2O]+ 278.06646 156.3
[M+HCOO]- 340.06740 179.1
[M+CH3COO]- 354.08305 195.7
[M+Na-2H]- 316.04387 161.2
[M]+ 295.06865 161.1
[M]- 295.06975 161.1
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

patents stripe