CID 54686503

86026-90-6

Structural Information

Molecular Formula
C16H14O8
SMILES
CCC(C(=O)O)OC1=C2C(=CC(=O)OC2=C(C3=C1C=CO3)OC)O
InChI
InChI=1S/C16H14O8/c1-3-9(16(19)20)23-12-7-4-5-22-13(7)15(21-2)14-11(12)8(17)6-10(18)24-14/h4-6,9,17H,3H2,1-2H3,(H,19,20)
InChIKey
XWQGFNIXKZBIBM-UHFFFAOYSA-N
Compound name
2-(5-hydroxy-9-methoxy-7-oxofuro[3,2-g]chromen-4-yl)oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.06888 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07616 169.1
[M+Na]+ 357.05810 179.5
[M-H]- 333.06160 174.9
[M+NH4]+ 352.10270 183.0
[M+K]+ 373.03204 180.1
[M+H-H2O]+ 317.06614 163.5
[M+HCOO]- 379.06708 187.8
[M+CH3COO]- 393.08273 206.8
[M+Na-2H]- 355.04355 173.7
[M]+ 334.06833 179.7
[M]- 334.06943 179.7
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.