CID 3496496

Aaa52140

Structural Information

Molecular Formula
C21H21NO7
SMILES
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)O)OCO3
InChI
InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3
InChIKey
LMGZCSKYOKDBES-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

399.1318 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13908 190.8
[M+Na]+ 422.12102 200.1
[M-H]- 398.12452 200.4
[M+NH4]+ 417.16562 202.8
[M+K]+ 438.09496 199.8
[M+H-H2O]+ 382.12906 185.4
[M+HCOO]- 444.13000 203.0
[M+CH3COO]- 458.14565 201.5
[M+Na-2H]- 420.10647 190.3
[M]+ 399.13125 197.5
[M]- 399.13235 197.5
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

No patent data available for this compound.