CID 71307295

Chebi:173267

Structural Information

Molecular Formula

C₁₈H₁₈O₆

SMILES

COC1=CC2=C(CC(C(O2)C3=CC4=C(C=C3)OCO4)O)C(=C1)OC

InChI

InChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3

InChIKey

MMKQEVQTCAAXTI-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1
Patents: 330.11035 Da
Monoisotopic Mass: 2.6
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	173.0
[M+Na]+	353.09957	181.3
[M-H]-	329.10307	182.5
[M+NH4]+	348.14417	186.2
[M+K]+	369.07351	181.8
[M+H-H2O]+	313.10761	166.5
[M+HCOO]-	375.10855	188.6
[M+CH3COO]-	389.12420	184.8
[M+Na-2H]-	351.08502	177.6
[M]+	330.10980	178.1
[M]-	330.11090	178.1

Literature stripe

literature stripe

Patent stripe

patents stripe