CID 5273785

Chembl366901

Structural Information

Molecular Formula
C21H15NO6
SMILES
COC1=C(C=C(C=C1)C2=C3C(=CC4=C2C(=O)NC4=O)C=CC5=C3OCO5)OC
InChI
InChI=1S/C21H15NO6/c1-25-13-5-3-11(8-15(13)26-2)16-17-10(4-6-14-19(17)28-9-27-14)7-12-18(16)21(24)22-20(12)23/h3-8H,9H2,1-2H3,(H,22,23,24)
InChIKey
PYUGWYMMPXGDSQ-UHFFFAOYSA-N
Compound name
10-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

377.08994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09722 184.2
[M+Na]+ 400.07916 194.9
[M-H]- 376.08266 193.8
[M+NH4]+ 395.12376 198.3
[M+K]+ 416.05310 192.3
[M+H-H2O]+ 360.08720 178.0
[M+HCOO]- 422.08814 200.4
[M+CH3COO]- 436.10379 195.8
[M+Na-2H]- 398.06461 185.6
[M]+ 377.08939 190.5
[M]- 377.09049 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.