CID 71591987

4',5,7-trihydroxy-3',5'-dimethoxyflavone

Structural Information

Molecular Formula

C₁₈H₁₆O₆

SMILES

COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C2)C=C(C=C3O)O

InChI

InChI=1S/C18H16O6/c1-23-15-6-10(7-16(24-2)18(15)22)9-3-11-4-12(19)8-14(21)17(11)13(20)5-9/h4-8,19,21-22H,3H2,1-2H3

InChIKey

MPFORYWXTDFOTN-UHFFFAOYSA-N

Compound name

6,8-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 328.0947 Da
Monoisotopic Mass: 2.8
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]+	329.101976	172.3
[M+Na]+	351.083918	181.8
[M-H]-	327.087424	177.2
[M+NH4]+	346.128523	185.8
[M+K]+	367.057858	178.1
[M+H-H2O]+	311.091960	164.9
[M+HCOO]-	373.092901	190.1
[M+CH3COO]-	387.108551	205.9
[M+Na-2H]-	349.069366	174.5
[M]+	328.09415142	175.4
[M]-	328.09524858	175.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.