CID 5276404

Chembl151791

Structural Information

Molecular Formula

C₁₈H₁₈O₈

SMILES

COC1=CC2=C(CC(CO2)OC(=O)C3=CC(=C(C(=C3)O)O)O)C(=C1)OC

InChI

InChI=1S/C18H18O8/c1-23-10-6-15(24-2)12-5-11(8-25-16(12)7-10)26-18(22)9-3-13(19)17(21)14(20)4-9/h3-4,6-7,11,19-21H,5,8H2,1-2H3

InChIKey

QEWXEVYMYZMESU-UHFFFAOYSA-N

Compound name

(5,7-dimethoxy-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: 362.10016 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	363.107436	179.0
[M+Na]+	385.089378	186.1
[M-H]-	361.092884	183.9
[M+NH4]+	380.133983	189.3
[M+K]+	401.063318	185.5
[M+H-H2O]+	345.097420	171.1
[M+HCOO]-	407.098361	193.9
[M+CH3COO]-	421.114011	210.3
[M+Na-2H]-	383.074826	181.0
[M]+	362.09961142	183.2
[M]-	362.10070858	183.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.