CID 386322

Melisimplexin

Structural Information

Molecular Formula

C₂₀H₁₈O₈

SMILES

COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC4=C(C=C3)OCO4)OC)OC

InChI

InChI=1S/C20H18O8/c1-22-14-8-13-15(19(24-3)18(14)23-2)16(21)20(25-4)17(28-13)10-5-6-11-12(7-10)27-9-26-11/h5-8H,9H2,1-4H3

InChIKey

ATKXYPOHHYVHEQ-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-3,5,6,7-tetramethoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 386.10016 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]+	387.10744	185.9
[M+Na]+	409.08938	197.1
[M-H]-	385.09288	198.0
[M+NH4]+	404.13398	197.8
[M+K]+	425.06332	199.0
[M+H-H2O]+	369.09742	178.7
[M+HCOO]-	431.09836	205.4
[M+CH3COO]-	445.11401	221.8
[M+Na-2H]-	407.07483	190.6
[M]+	386.09961	199.2
[M]-	386.10071	199.2

Literature stripe

literature stripe

Patent stripe

patents stripe