CID 13743136

4-methyl-epicatechin

Structural Information

Molecular Formula

C₁₆H₁₆O₆

SMILES

CC1[C@H]([C@H](OC2=CC(=CC(=C12)O)O)C3=CC(=C(C=C3)O)O)O

InChI

InChI=1S/C16H16O6/c1-7-14-12(20)5-9(17)6-13(14)22-16(15(7)21)8-2-3-10(18)11(19)4-8/h2-7,15-21H,1H3/t7?,15-,16-/m1/s1

InChIKey

NLCHNUHNZBPKDF-WLZLGPGOSA-N

Compound name

(2R,3R)-2-(3,4-dihydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromene-3,5,7-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
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	167.7
[M+Na]+	327.083918	176.3
[M-H]-	303.087424	170.7
[M+NH4]+	322.128523	179.7
[M+K]+	343.057858	173.0
[M+H-H2O]+	287.091960	161.2
[M+HCOO]-	349.092901	180.7
[M+CH3COO]-	363.108551	197.2
[M+Na-2H]-	325.069366	169.8
[M]+	304.09415142	166.7
[M]-	304.09524858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe