CID 5273802

Chembl425145

Structural Information

Molecular Formula
C23H17NO7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC5=C3C(=O)N(C5=O)CCCO)C=CC6=C4OCO6
InChI
InChI=1S/C23H17NO7/c25-7-1-6-24-22(26)14-8-12-3-5-16-21(31-11-29-16)19(12)18(20(14)23(24)27)13-2-4-15-17(9-13)30-10-28-15/h2-5,8-9,25H,1,6-7,10-11H2
InChIKey
RSHNBTGUZNEWHO-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-8-(3-hydroxypropyl)-[1,3]benzodioxolo[7,6-f]isoindole-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

419.1005 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10778 191.3
[M+Na]+ 442.08972 201.2
[M-H]- 418.09322 202.9
[M+NH4]+ 437.13432 203.5
[M+K]+ 458.06366 200.7
[M+H-H2O]+ 402.09776 188.2
[M+HCOO]- 464.09870 204.0
[M+CH3COO]- 478.11435 202.3
[M+Na-2H]- 440.07517 190.7
[M]+ 419.09995 199.2
[M]- 419.10105 199.2
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