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

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]+	357.193476	190.1
[M+Na]+	379.175418	198.4
[M-H]-	355.178924	196.9
[M+NH4]+	374.220023	202.8
[M+K]+	395.149358	189.5
[M+H-H2O]+	339.183460	182.9
[M+HCOO]-	401.184401	209.0
[M+CH3COO]-	415.200051	212.1
[M+Na-2H]-	377.160866	194.4
[M]+	356.18565142	195.8
[M]-	356.18674858	195.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.