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]+ 443.144876 201.4
[M+Na]+ 465.126818 203.0
[M-H]- 441.130324 200.9
[M+NH4]+ 460.171423 205.7
[M+K]+ 481.100758 199.3
[M+H-H2O]+ 425.134860 192.6
[M+HCOO]- 487.135801 215.8
[M+CH3COO]- 501.151451 226.0
[M+Na-2H]- 463.112266 197.0
[M]+ 442.13705142 199.2
[M]- 442.13814858 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.