CID 43572

6,7-dimethoxy-4-(3,4,5-trimethoxybenzyl)isoquinoline methanesulfonate

Structural Information

Molecular Formula

C₂₁H₂₃NO₅

SMILES

COC1=CC(=CC(=C1OC)OC)CC2=CN=CC3=CC(=C(C=C32)OC)OC

InChI

InChI=1S/C21H23NO5/c1-23-17-9-15-12-22-11-14(16(15)10-18(17)24-2)6-13-7-19(25-3)21(27-5)20(8-13)26-4/h7-12H,6H2,1-5H3

InChIKey

HVSMEJSSKRVVPK-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 369.15762 Da
Monoisotopic Mass: 3.9
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]+	370.164896	188.3
[M+Na]+	392.146838	197.8
[M-H]-	368.150344	195.2
[M+NH4]+	387.191443	200.8
[M+K]+	408.120778	195.0
[M+H-H2O]+	352.154880	178.2
[M+HCOO]-	414.155821	209.3
[M+CH3COO]-	428.171471	220.7
[M+Na-2H]-	390.132286	191.5
[M]+	369.15707142	198.3
[M]-	369.15816858	198.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.