CID 503731

Licocoumarone

Structural Information

Molecular Formula

C₂₀H₂₀O₅

SMILES

CC(=CCC1=C(C2=C(C=C1O)OC(=C2)C3=C(C=C(C=C3)O)O)OC)C

InChI

InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3

InChIKey

CNPMAFLUEHEXRE-UHFFFAOYSA-N

Compound name

4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 83
Patents: 340.13107 Da
Monoisotopic Mass: 4.8
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]+	341.138346	179.6
[M+Na]+	363.120288	189.4
[M-H]-	339.123794	185.6
[M+NH4]+	358.164893	193.4
[M+K]+	379.094228	185.4
[M+H-H2O]+	323.128330	173.3
[M+HCOO]-	385.129271	198.4
[M+CH3COO]-	399.144921	207.6
[M+Na-2H]-	361.105736	180.1
[M]+	340.13052142	185.1
[M]-	340.13161858	185.1

Literature stripe

literature stripe

Patent stripe

patents stripe