CID 5273806

Chembl366713

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C2=C(C=CC3=C2OCO3)C(=C1C(=O)OCC)O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H20O9/c1-3-28-23(26)19-17(12-5-7-14-16(9-12)32-10-30-14)18-13(6-8-15-22(18)33-11-31-15)21(25)20(19)24(27)29-4-2/h5-9,25H,3-4,10-11H2,1-2H3

InChIKey

DWDLCSQFQPNPFW-UHFFFAOYSA-N

Compound name

diethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 452.11072 Da
Monoisotopic Mass: 5.1
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]+	453.11800	202.5
[M+Na]+	475.09994	210.0
[M-H]-	451.10344	214.0
[M+NH4]+	470.14454	211.6
[M+K]+	491.07388	212.4
[M+H-H2O]+	435.10798	197.9
[M+HCOO]-	497.10892	215.4
[M+CH3COO]-	511.12457	212.6
[M+Na-2H]-	473.08539	202.9
[M]+	452.11017	213.0
[M]-	452.11127	213.0

Literature stripe

Patent stripe