CID 70693528

Chembl2105944

Structural Information

Molecular Formula
C19H18O7
SMILES
CC1=C(OC2=C1C=CC(=C2)C3=CC(=O)OC3)C(C)OC(=O)CCC(=O)O
InChI
InChI=1S/C19H18O7/c1-10-14-4-3-12(13-8-18(23)24-9-13)7-15(14)26-19(10)11(2)25-17(22)6-5-16(20)21/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,20,21)
InChIKey
FEOCZXGTZPIZIQ-UHFFFAOYSA-N
Compound name
4-[1-[3-methyl-6-(5-oxo-2H-furan-3-yl)-1-benzofuran-2-yl]ethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

358.10526 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11254 181.0
[M+Na]+ 381.09448 188.8
[M-H]- 357.09798 189.7
[M+NH4]+ 376.13908 194.9
[M+K]+ 397.06842 188.9
[M+H-H2O]+ 341.10252 176.1
[M+HCOO]- 403.10346 200.4
[M+CH3COO]- 417.11911 212.1
[M+Na-2H]- 379.07993 179.9
[M]+ 358.10471 189.2
[M]- 358.10581 189.2
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.