CID 6435417

5-(3-(3-carboxy-4-hydroxyphenyl)-1-oxo-2-propenyl)-2,4-dihydroxybenzoic acid

Structural Information

Molecular Formula
C17H12O8
SMILES
C1=CC(=C(C=C1/C=C/C(=O)C2=CC(=C(C=C2O)O)C(=O)O)C(=O)O)O
InChI
InChI=1S/C17H12O8/c18-12(9-6-11(17(24)25)15(21)7-14(9)20)3-1-8-2-4-13(19)10(5-8)16(22)23/h1-7,19-21H,(H,22,23)(H,24,25)/b3-1+
InChIKey
OYEUDHNILRCDKI-HNQUOIGGSA-N
Compound name
5-[(E)-3-(3-carboxy-4-hydroxyphenyl)prop-2-enoyl]-2,4-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.05322 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06050 172.3
[M+Na]+ 367.04244 178.9
[M-H]- 343.04594 173.2
[M+NH4]+ 362.08704 181.8
[M+K]+ 383.01638 175.5
[M+H-H2O]+ 327.05048 165.4
[M+HCOO]- 389.05142 187.2
[M+CH3COO]- 403.06707 202.8
[M+Na-2H]- 365.02789 169.9
[M]+ 344.05267 172.0
[M]- 344.05377 172.0
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.