CID 6476978

2,3-dicaffeoyldiamidopropionic acid

Structural Information

Molecular Formula
C21H20N2O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NCC(C(=O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C21H20N2O8/c24-15-5-1-12(9-17(15)26)3-7-19(28)22-11-14(21(30)31)23-20(29)8-4-13-2-6-16(25)18(27)10-13/h1-10,14,24-27H,11H2,(H,22,28)(H,23,29)(H,30,31)/b7-3+,8-4+
InChIKey
PECSAFQUPKTPTO-FCXRPNKRSA-N
Compound name
2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.12198 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12926 197.1
[M+Na]+ 451.11120 199.2
[M-H]- 427.11470 196.9
[M+NH4]+ 446.15580 202.0
[M+K]+ 467.08514 195.7
[M+H-H2O]+ 411.11924 188.6
[M+HCOO]- 473.12018 211.9
[M+CH3COO]- 487.13583 223.1
[M+Na-2H]- 449.09665 193.3
[M]+ 428.12143 194.6
[M]- 428.12253 194.6
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

No patent data available for this compound.