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

literature stripe

Patent stripe

patents stripe