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

312
Patents

343.17834 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.185616 182.8
[M+Na]+ 366.167558 189.6
[M-H]- 342.171064 187.4
[M+NH4]+ 361.212163 195.4
[M+K]+ 382.141498 185.7
[M+H-H2O]+ 326.175600 173.4
[M+HCOO]- 388.176541 199.7
[M+CH3COO]- 402.192191 212.7
[M+Na-2H]- 364.153006 184.8
[M]+ 343.17779142 186.0
[M]- 343.17888858 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

literature stripe

Patent stripe

patents stripe