CID 487635

Isoquinolinium, 1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-

Structural Information

Molecular Formula
C21H24NO4
SMILES
C[N+]1=C(C2=C(C=C1)C(=C(C=C2)OC)OC)CC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C21H24NO4/c1-22-11-10-16-15(7-9-19(24-3)21(16)26-5)17(22)12-14-6-8-18(23-2)20(13-14)25-4/h6-11,13H,12H2,1-5H3/q+1
InChIKey
ZGTHTIHCBZZZOJ-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methylisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.17053 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17781 189.4
[M+Na]+ 377.15975 198.7
[M-H]- 353.16325 196.6
[M+NH4]+ 372.20435 202.2
[M+K]+ 393.13369 189.6
[M+H-H2O]+ 337.16779 182.1
[M+HCOO]- 399.16873 209.7
[M+CH3COO]- 413.18438 211.7
[M+Na-2H]- 375.14520 194.6
[M]+ 354.16998 196.5
[M]- 354.17108 196.5
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.