CID 131751453

(2z)-2-[3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)furan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Structural Information

Molecular Formula
C18H12O9
SMILES
C1=CC(=CC=C1/C(=C/2\C(=C(C(=O)O2)C3=CC(=C(C(=C3)O)O)O)O)/C(=O)O)O
InChI
InChI=1S/C18H12O9/c19-9-3-1-7(2-4-9)13(17(24)25)16-15(23)12(18(26)27-16)8-5-10(20)14(22)11(21)6-8/h1-6,19-23H,(H,24,25)/b16-13-
InChIKey
XLCYRDAATIMMJG-SSZFMOIBSA-N
Compound name
(2Z)-2-[3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)furan-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

372.04813 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05541 179.1
[M+Na]+ 395.03735 186.1
[M-H]- 371.04085 183.5
[M+NH4]+ 390.08195 187.3
[M+K]+ 411.01129 183.7
[M+H-H2O]+ 355.04539 172.7
[M+HCOO]- 417.04633 192.7
[M+CH3COO]- 431.06198 206.1
[M+Na-2H]- 393.02280 175.9
[M]+ 372.04758 178.6
[M]- 372.04868 178.6
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

patents stripe