CID 19853

Nsc 141522

Structural Information

Molecular Formula
C21H26NO4
SMILES
C[N+]1=C(C2=CC(=C(C=C2CC1)OC)OC)CC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C21H26NO4/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/h6-7,11-13H,8-10H2,1-5H3/q+1
InChIKey
PLKJOOZHDCZCGL-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

356.1862 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.19348 190.1
[M+Na]+ 379.17542 198.4
[M-H]- 355.17892 196.9
[M+NH4]+ 374.22002 202.8
[M+K]+ 395.14936 189.5
[M+H-H2O]+ 339.18346 182.9
[M+HCOO]- 401.18440 209.0
[M+CH3COO]- 415.20005 212.1
[M+Na-2H]- 377.16087 194.4
[M]+ 356.18565 195.8
[M]- 356.18675 195.8
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.