CID 426677

Schembl2454399

Structural Information

Molecular Formula
C20H21NO4
SMILES
COC1=C(C=C(C=C1)CC2=NC=CC3=C2C=CC(=C3OC)OC)OC
InChI
InChI=1S/C20H21NO4/c1-22-17-7-5-13(12-19(17)24-3)11-16-14-6-8-18(23-2)20(25-4)15(14)9-10-21-16/h5-10,12H,11H2,1-4H3
InChIKey
SLLHFWRFNZALRX-UHFFFAOYSA-N
Compound name
1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

339.14706 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 180.8
[M+Na]+ 362.13628 190.1
[M-H]- 338.13978 187.5
[M+NH4]+ 357.18088 194.3
[M+K]+ 378.11022 186.7
[M+H-H2O]+ 322.14432 170.9
[M+HCOO]- 384.14526 202.0
[M+CH3COO]- 398.16091 214.3
[M+Na-2H]- 360.12173 185.1
[M]+ 339.14651 188.6
[M]- 339.14761 188.6
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.