CID 499578

Chembl1970626

Structural Information

Molecular Formula
C21H24NO2
SMILES
C[N+]12CCC3=CC(=C(C=C3C1=CCC2C4=CC=CC=C4)OC)OC
InChI
InChI=1S/C21H24NO2/c1-22-12-11-16-13-20(23-2)21(24-3)14-17(16)19(22)10-9-18(22)15-7-5-4-6-8-15/h4-8,10,13-14,18H,9,11-12H2,1-3H3/q+1
InChIKey
LLOUHYSVZWUGFZ-UHFFFAOYSA-N
Compound name
8,9-dimethoxy-4-methyl-3-phenyl-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1807 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18798 180.0
[M+Na]+ 345.16992 188.1
[M-H]- 321.17342 187.3
[M+NH4]+ 340.21452 198.6
[M+K]+ 361.14386 177.0
[M+H-H2O]+ 305.17796 173.6
[M+HCOO]- 367.17890 197.7
[M+CH3COO]- 381.19455 203.0
[M+Na-2H]- 343.15537 185.4
[M]+ 322.18015 180.0
[M]- 322.18125 180.0
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.