CID 15957866

Methyl 2,3-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate

Structural Information

Molecular Formula
C22H22N2O8
SMILES
COC(=O)C(CNC(=O)/C=C/C1=CC(=C(C=C1)O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C22H22N2O8/c1-32-22(31)15(24-21(30)9-5-14-3-7-17(26)19(28)11-14)12-23-20(29)8-4-13-2-6-16(25)18(27)10-13/h2-11,15,25-28H,12H2,1H3,(H,23,29)(H,24,30)/b8-4+,9-5+
InChIKey
SGARTFBQUHNNPI-KBXRYBNXSA-N
Compound name
methyl 2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
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 201.6
[M+Na]+ 465.12682 203.8
[M-H]- 441.13032 202.6
[M+NH4]+ 460.17142 206.7
[M+K]+ 481.10076 200.8
[M+H-H2O]+ 425.13486 192.7
[M+HCOO]- 487.13580 217.6
[M+CH3COO]- 501.15145 227.2
[M+Na-2H]- 463.11227 197.8
[M]+ 442.13705 201.2
[M]- 442.13815 201.2
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.