CID 5273795

Chembl175662

Structural Information

Molecular Formula
C23H19NO6
SMILES
C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)N1CCCO
InChI
InChI=1S/C23H19NO6/c25-7-1-6-24-10-16-15(23(24)26)8-13-3-5-18-22(30-12-28-18)21(13)20(16)14-2-4-17-19(9-14)29-11-27-17/h2-5,8-9,25H,1,6-7,10-12H2
InChIKey
KHWIELOFUUIGAA-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-8-(3-hydroxypropyl)-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

405.12125 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12853 188.6
[M+Na]+ 428.11047 197.8
[M-H]- 404.11397 199.8
[M+NH4]+ 423.15507 201.3
[M+K]+ 444.08441 197.0
[M+H-H2O]+ 388.11851 185.2
[M+HCOO]- 450.11945 201.2
[M+CH3COO]- 464.13510 199.5
[M+Na-2H]- 426.09592 188.2
[M]+ 405.12070 195.3
[M]- 405.12180 195.3
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