CID 5273799

Chembl361216

Structural Information

Molecular Formula
C22H16N2O6
SMILES
CC(=O)NN1CC2=C(C1=O)C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4
InChI
InChI=1S/C22H16N2O6/c1-11(25)23-24-8-15-14(22(24)26)6-12-3-5-17-21(30-10-28-17)20(12)19(15)13-2-4-16-18(7-13)29-9-27-16/h2-7H,8-10H2,1H3,(H,23,25)
InChIKey
HZUKHCVYFDBJDJ-UHFFFAOYSA-N
Compound name
N-[10-(1,3-benzodioxol-5-yl)-7-oxo-9H-[1,3]benzodioxolo[6,7-f]isoindol-8-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

404.10083 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10811 187.8
[M+Na]+ 427.09005 196.8
[M-H]- 403.09355 200.4
[M+NH4]+ 422.13465 200.7
[M+K]+ 443.06399 196.9
[M+H-H2O]+ 387.09809 184.3
[M+HCOO]- 449.09903 202.2
[M+CH3COO]- 463.11468 199.0
[M+Na-2H]- 425.07550 188.1
[M]+ 404.10028 194.0
[M]- 404.10138 194.0
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