CID 37731

Nsc 288751

Structural Information

Molecular Formula

C₂₁H₂₃NO₅

SMILES

CN1C(=O)C=C2C=C(C(=CC2=C1CC3=CC(=C(C=C3)OC)OC)OC)OC

InChI

InChI=1S/C21H23NO5/c1-22-16(8-13-6-7-17(24-2)18(9-13)25-3)15-12-20(27-5)19(26-4)10-14(15)11-21(22)23/h6-7,9-12H,8H2,1-5H3

InChIKey

SYIZTIWFQDKBQF-UHFFFAOYSA-N

Compound name

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 369.15762 Da
Monoisotopic Mass: 2.0
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]+	370.164896	187.3
[M+Na]+	392.146838	197.9
[M-H]-	368.150344	194.6
[M+NH4]+	387.191443	200.0
[M+K]+	408.120778	194.7
[M+H-H2O]+	352.154880	177.5
[M+HCOO]-	414.155821	208.4
[M+CH3COO]-	428.171471	221.4
[M+Na-2H]-	390.132286	189.7
[M]+	369.15707142	197.0
[M]-	369.15816858	197.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe