CID 42608122

Isopedicin

Structural Information

Molecular Formula

C₁₈H₁₈O₆

SMILES

COC1=C(C(=C(C2=C1C(=O)CC(O2)C3=CC=CC=C3)OC)OC)O

InChI

InChI=1S/C18H18O6/c1-21-15-13-11(19)9-12(10-7-5-4-6-8-10)24-16(13)18(23-3)17(22-2)14(15)20/h4-8,12,20H,9H2,1-3H3

InChIKey

CSVYPJWNGKLMJM-UHFFFAOYSA-N

Compound name

6-hydroxy-5,7,8-trimethoxy-2-phenyl-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1
Patents: 330.11035 Da
Monoisotopic Mass: 2.5
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]+	331.11763	173.4
[M+Na]+	353.09957	182.3
[M-H]-	329.10307	181.1
[M+NH4]+	348.14417	186.7
[M+K]+	369.07351	181.0
[M+H-H2O]+	313.10761	165.3
[M+HCOO]-	375.10855	192.0
[M+CH3COO]-	389.12420	209.4
[M+Na-2H]-	351.08502	176.9
[M]+	330.10980	178.9
[M]-	330.11090	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe