CID 3400122

26621-01-2

Structural Information

Molecular Formula
C18H21NO3
SMILES
COC1=C(C=C2C3C4CC=CCC4C(=O)N3CCC2=C1)OC
InChI
InChI=1S/C18H21NO3/c1-21-15-9-11-7-8-19-17(14(11)10-16(15)22-2)12-5-3-4-6-13(12)18(19)20/h3-4,9-10,12-13,17H,5-8H2,1-2H3
InChIKey
CDEBJPXHVFFDPH-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-6,8a,9,12,12a,12b-hexahydro-5H-isoindolo[1,2-a]isoquinolin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.15213 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.159406 169.4
[M+Na]+ 322.141348 177.1
[M-H]- 298.144854 173.7
[M+NH4]+ 317.185953 188.3
[M+K]+ 338.115288 172.6
[M+H-H2O]+ 282.149390 161.9
[M+HCOO]- 344.150331 184.4
[M+CH3COO]- 358.165981 180.2
[M+Na-2H]- 320.126796 171.5
[M]+ 299.15158142 169.5
[M]- 299.15267858 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.