CID 5418

1-(3,4-dimethoxybenzyl)-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinolinium chloride

Structural Information

Molecular Formula
C20H25NO4
SMILES
COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC
InChI
InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3
InChIKey
YXWQTVWJNHKSCC-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

310
Patents

343.17834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.18562 182.8
[M+Na]+ 366.16756 189.6
[M-H]- 342.17106 187.4
[M+NH4]+ 361.21216 195.4
[M+K]+ 382.14150 185.7
[M+H-H2O]+ 326.17560 173.4
[M+HCOO]- 388.17654 199.7
[M+CH3COO]- 402.19219 212.7
[M+Na-2H]- 364.15301 184.8
[M]+ 343.17779 186.0
[M]- 343.17889 186.0
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.