CID 5748556

3-hydroxy-8,9-dimethoxycoumestan

Structural Information

Molecular Formula

C₁₇H₁₂O₆

SMILES

COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)OC

InChI

InChI=1S/C17H12O6/c1-20-13-6-10-12(7-14(13)21-2)22-16-9-4-3-8(18)5-11(9)23-17(19)15(10)16/h3-7,18H,1-2H3

InChIKey

PKLPURDVDNBFCI-UHFFFAOYSA-N

Compound name

3-hydroxy-8,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 312.0634 Da
Monoisotopic Mass: 3.1
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]+	313.070676	164.6
[M+Na]+	335.052618	179.2
[M-H]-	311.056124	173.7
[M+NH4]+	330.097223	181.8
[M+K]+	351.026558	177.8
[M+H-H2O]+	295.060660	158.5
[M+HCOO]-	357.061601	187.0
[M+CH3COO]-	371.077251	179.4
[M+Na-2H]-	333.038066	173.6
[M]+	312.06285142	176.8
[M]-	312.06394858	176.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.