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]+ 300.15941 169.4
[M+Na]+ 322.14135 177.1
[M-H]- 298.14485 173.7
[M+NH4]+ 317.18595 188.3
[M+K]+ 338.11529 172.6
[M+H-H2O]+ 282.14939 161.9
[M+HCOO]- 344.15033 184.4
[M+CH3COO]- 358.16598 180.2
[M+Na-2H]- 320.12680 171.5
[M]+ 299.15158 169.5
[M]- 299.15268 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.