CID 10333337

7-hydroxy-5-methoxy-6-methylflavan

Structural Information

Molecular Formula

C₁₇H₁₈O₃

SMILES

CC1=C(C2=C(C=C1O)O[C@@H](CC2)C3=CC=CC=C3)OC

InChI

InChI=1S/C17H18O3/c1-11-14(18)10-16-13(17(11)19-2)8-9-15(20-16)12-6-4-3-5-7-12/h3-7,10,15,18H,8-9H2,1-2H3/t15-/m0/s1

InChIKey

PZRKAAPKQGONFG-HNNXBMFYSA-N

Compound name

(2S)-5-methoxy-6-methyl-2-phenyl-3,4-dihydro-2H-chromen-7-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 270.12558 Da
Monoisotopic Mass: 3.8
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]+	271.132856	161.2
[M+Na]+	293.114798	169.2
[M-H]-	269.118304	168.4
[M+NH4]+	288.159403	177.0
[M+K]+	309.088738	166.3
[M+H-H2O]+	253.122840	153.7
[M+HCOO]-	315.123781	179.7
[M+CH3COO]-	329.139431	173.3
[M+Na-2H]-	291.100246	166.4
[M]+	270.12503142	161.9
[M]-	270.12612858	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe