CID 487629

Schembl2457766

Structural Information

Molecular Formula

C₂₁H₂₃NO₄

SMILES

CC(C1=CC(=C(C=C1)OC)OC)C2=NC=CC3=CC(=C(C=C32)OC)OC

InChI

InChI=1S/C21H23NO4/c1-13(14-6-7-17(23-2)18(10-14)24-3)21-16-12-20(26-5)19(25-4)11-15(16)8-9-22-21/h6-13H,1-5H3

InChIKey

YJKDIKSNBTVGMQ-UHFFFAOYSA-N

Compound name

1-[1-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 353.16272 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	354.17000	185.2
[M+Na]+	376.15194	193.7
[M-H]-	352.15544	191.8
[M+NH4]+	371.19654	198.1
[M+K]+	392.12588	190.6
[M+H-H2O]+	336.15998	175.3
[M+HCOO]-	398.16092	205.1
[M+CH3COO]-	412.17657	218.1
[M+Na-2H]-	374.13739	187.8
[M]+	353.16217	192.7
[M]-	353.16327	192.7

Literature stripe

literature stripe

Patent stripe

patents stripe