CID 15957856

2,4-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanoic acid

Structural Information

Molecular Formula
C22H22N2O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NCCC(C(=O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C22H22N2O8/c25-16-5-1-13(11-18(16)27)3-7-20(29)23-10-9-15(22(31)32)24-21(30)8-4-14-2-6-17(26)19(28)12-14/h1-8,11-12,15,25-28H,9-10H2,(H,23,29)(H,24,30)(H,31,32)/b7-3+,8-4+
InChIKey
FUHCXCWLWCAWTL-FCXRPNKRSA-N
Compound name
2,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.1376 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.14488 201.4
[M+Na]+ 465.12682 203.0
[M-H]- 441.13032 200.9
[M+NH4]+ 460.17142 205.7
[M+K]+ 481.10076 199.3
[M+H-H2O]+ 425.13486 192.6
[M+HCOO]- 487.13580 215.8
[M+CH3COO]- 501.15145 226.0
[M+Na-2H]- 463.11227 197.0
[M]+ 442.13705 199.2
[M]- 442.13815 199.2
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.