CID 44257125

Catechin-7-methyl ether

Structural Information

Molecular Formula

C₁₆H₁₆O₆

SMILES

COC1=CC(=C2C[C@@H]([C@H](OC2=C1)C3=CC(=C(C=C3)O)O)O)O

InChI

InChI=1S/C16H16O6/c1-21-9-5-12(18)10-7-14(20)16(22-15(10)6-9)8-2-3-11(17)13(19)4-8/h2-6,14,16-20H,7H2,1H3/t14-,16+/m0/s1

InChIKey

WMPOOTQFJUXIMO-GOEBONIOSA-N

Compound name

(2R,3S)-2-(3,4-dihydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-3,5-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 304.0947 Da
Monoisotopic Mass: 0.7
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]+	305.101976	166.7
[M+Na]+	327.083918	174.9
[M-H]-	303.087424	170.6
[M+NH4]+	322.128523	179.1
[M+K]+	343.057858	172.2
[M+H-H2O]+	287.091960	159.8
[M+HCOO]-	349.092901	181.3
[M+CH3COO]-	363.108551	197.8
[M+Na-2H]-	325.069366	170.0
[M]+	304.09415142	167.0
[M]-	304.09524858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe