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

literature stripe

Patent stripe

patents stripe