CID 5273808

Chembl175857

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H22O9/c1-4-29-24(26)20-18(13-6-8-15-17(10-13)33-11-31-15)19-14(7-9-16-23(19)34-12-32-16)22(28-3)21(20)25(27)30-5-2/h6-10H,4-5,11-12H2,1-3H3

InChIKey

CIUBUBZYXHITSU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 466.12637 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]+	467.13365	207.3
[M+Na]+	489.11559	214.8
[M-H]-	465.11909	219.8
[M+NH4]+	484.16019	216.5
[M+K]+	505.08953	217.7
[M+H-H2O]+	449.12363	202.3
[M+HCOO]-	511.12457	221.3
[M+CH3COO]-	525.14022	236.1
[M+Na-2H]-	487.10104	207.4
[M]+	466.12582	219.7
[M]-	466.12692	219.7

Literature stripe

Patent stripe