CID 5270721

Chembl151175

Structural Information

Molecular Formula
C16H14O7
SMILES
C1C(COC2=CC=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C16H14O7/c17-11-2-1-3-14-10(11)6-9(7-22-14)23-16(21)8-4-12(18)15(20)13(19)5-8/h1-5,9,17-20H,6-7H2
InChIKey
ORWNNVZTMROQEM-UHFFFAOYSA-N
Compound name
(5-hydroxy-3,4-dihydro-2H-chromen-3-yl) 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.07394 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 167.8
[M+Na]+ 341.06316 174.8
[M-H]- 317.06666 171.3
[M+NH4]+ 336.10776 179.0
[M+K]+ 357.03710 172.8
[M+H-H2O]+ 301.07120 160.6
[M+HCOO]- 363.07214 181.7
[M+CH3COO]- 377.08779 198.5
[M+Na-2H]- 339.04861 170.8
[M]+ 318.07339 167.7
[M]- 318.07449 167.7
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.