CID 71254840

3-methyl-epicatechin

Structural Information

Molecular Formula

C₁₆H₁₆O₆

SMILES

C[C@]1(CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O)O

InChI

InChI=1S/C16H16O6/c1-16(21)7-10-12(19)5-9(17)6-14(10)22-15(16)8-2-3-11(18)13(20)4-8/h2-6,15,17-21H,7H2,1H3/t15-,16-/m1/s1

InChIKey

BBDWMQGDVLQOSW-HZPDHXFCSA-N

Compound name

(2R,3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydrochromene-3,5,7-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 304.0947 Da
Monoisotopic Mass: 0.5
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	167.7
[M+Na]+	327.083918	176.6
[M-H]-	303.087424	170.6
[M+NH4]+	322.128523	181.6
[M+K]+	343.057858	173.4
[M+H-H2O]+	287.091960	161.7
[M+HCOO]-	349.092901	180.7
[M+CH3COO]-	363.108551	195.3
[M+Na-2H]-	325.069366	171.9
[M]+	304.09415142	166.8
[M]-	304.09524858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe