CID 13939150

Thunberginol h

Structural Information

Molecular Formula

C₁₇H₁₆O₅

SMILES

COC1=C(C=C(C=C1)C2CC3=C(C(=CC=C3)O)C(=O)O2)OC

InChI

InChI=1S/C17H16O5/c1-20-13-7-6-10(8-15(13)21-2)14-9-11-4-3-5-12(18)16(11)17(19)22-14/h3-8,14,18H,9H2,1-2H3

InChIKey

WKNXOKHAEDTQCX-UHFFFAOYSA-N

Compound name

3-(3,4-dimethoxyphenyl)-8-hydroxy-3,4-dihydroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 300.09976 Da
Monoisotopic Mass: 3.5
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]+	301.107036	166.0
[M+Na]+	323.088978	174.7
[M-H]-	299.092484	173.5
[M+NH4]+	318.133583	180.4
[M+K]+	339.062918	172.8
[M+H-H2O]+	283.097020	158.1
[M+HCOO]-	345.097961	184.9
[M+CH3COO]-	359.113611	202.8
[M+Na-2H]-	321.074426	170.6
[M]+	300.09921142	169.3
[M]-	300.10030858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe