CID 21813969

5,7,4'-trimethoxyflavan

Structural Information

Molecular Formula

C₁₈H₂₀O₄

SMILES

COC1=CC=C(C=C1)C2CCC3=C(O2)C=C(C=C3OC)OC

InChI

InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3

InChIKey

NODOVAFZWHOGIU-UHFFFAOYSA-N

Compound name

5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 300.13617 Da
Monoisotopic Mass: 3.7
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]+	301.143446	168.8
[M+Na]+	323.125388	176.4
[M-H]-	299.128894	177.1
[M+NH4]+	318.169993	183.8
[M+K]+	339.099328	175.0
[M+H-H2O]+	283.133430	160.4
[M+HCOO]-	345.134371	188.5
[M+CH3COO]-	359.150021	205.3
[M+Na-2H]-	321.110836	173.8
[M]+	300.13562142	172.9
[M]-	300.13671858	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe