CID 165013

Cbdive_002897

Structural Information

Molecular Formula
C21H24NO4
SMILES
C[N+]1=C(C2=CC(=C(C=C2C=C1)OC)OC)CC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C21H24NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-9,11-13H,10H2,1-5H3/q+1
InChIKey
GLAAELKYFVHNPM-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
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

patents stripe