CID 5470545

Chembl416207

Structural Information

Molecular Formula
C21H19NO9
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NC(COC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O
InChI
InChI=1S/C21H19NO9/c23-15-5-1-12(9-17(15)25)3-7-19(27)22-14(21(29)30)11-31-20(28)8-4-13-2-6-16(24)18(26)10-13/h1-10,14,23-26H,11H2,(H,22,27)(H,29,30)/b7-3+,8-4+
InChIKey
WFYGCZYSNOMCDF-FCXRPNKRSA-N
Compound name
2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

429.106 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.11328 195.6
[M+Na]+ 452.09522 198.3
[M-H]- 428.09872 195.3
[M+NH4]+ 447.13982 200.6
[M+K]+ 468.06916 195.3
[M+H-H2O]+ 412.10326 187.2
[M+HCOO]- 474.10420 209.5
[M+CH3COO]- 488.11985 219.7
[M+Na-2H]- 450.08067 191.4
[M]+ 429.10545 195.2
[M]- 429.10655 195.2
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

No patent data available for this compound.