CID 5270719

Chembl151315

Structural Information

Molecular Formula
C16H14O8
SMILES
C1C(COC2=CC(=CC(=C21)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C16H14O8/c17-8-3-11(18)10-5-9(6-23-14(10)4-8)24-16(22)7-1-12(19)15(21)13(20)2-7/h1-4,9,17-21H,5-6H2
InChIKey
JHAUIQDZLXLNSY-UHFFFAOYSA-N
Compound name
(5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

334.06888 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07616 170.8
[M+Na]+ 357.05810 177.9
[M-H]- 333.06160 173.3
[M+NH4]+ 352.10270 180.8
[M+K]+ 373.03204 176.2
[M+H-H2O]+ 317.06614 163.8
[M+HCOO]- 379.06708 183.3
[M+CH3COO]- 393.08273 200.6
[M+Na-2H]- 355.04355 172.9
[M]+ 334.06833 170.9
[M]- 334.06943 170.9
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.