CID 6478845

Methyl (e)-7-hydroxy-2-[2-(3,4-dihydroxyphenyl)etenyl]-6-benzofurancarboxylate

Structural Information

Molecular Formula
C18H14O6
SMILES
COC(=O)C1=C(C2=C(C=C1)C=C(O2)/C=C/C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C18H14O6/c1-23-18(22)13-6-4-11-9-12(24-17(11)16(13)21)5-2-10-3-7-14(19)15(20)8-10/h2-9,19-21H,1H3/b5-2+
InChIKey
ROBGHOODINNEGN-GORDUTHDSA-N
Compound name
methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.07904 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08632 172.0
[M+Na]+ 349.06826 182.0
[M-H]- 325.07176 178.0
[M+NH4]+ 344.11286 186.0
[M+K]+ 365.04220 178.5
[M+H-H2O]+ 309.07630 165.7
[M+HCOO]- 371.07724 192.0
[M+CH3COO]- 385.09289 201.3
[M+Na-2H]- 347.05371 174.4
[M]+ 326.07849 177.1
[M]- 326.07959 177.1
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.