CID 3077977

Brn 5360723

Structural Information

Molecular Formula

C₂₂H₂₅NO₆

SMILES

CN1C(=CC2=CC(=C(C=C2C1=O)OC)OC)C3=CC(=C(C=C3CCO)OC)OC

InChI

InChI=1S/C22H25NO6/c1-23-17(15-11-20(28-4)18(26-2)9-13(15)6-7-24)8-14-10-19(27-3)21(29-5)12-16(14)22(23)25/h8-12,24H,6-7H2,1-5H3

InChIKey

RLPARFCHPRIZTF-UHFFFAOYSA-N

Compound name

3-[2-(2-hydroxyethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methylisoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 399.16818 Da
Monoisotopic Mass: 2.6
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]+	400.175456	194.9
[M+Na]+	422.157398	205.1
[M-H]-	398.160904	201.0
[M+NH4]+	417.202003	205.8
[M+K]+	438.131338	201.9
[M+H-H2O]+	382.165440	185.1
[M+HCOO]-	444.166381	214.2
[M+CH3COO]-	458.182031	225.7
[M+Na-2H]-	420.142846	195.9
[M]+	399.16763142	205.0
[M]-	399.16872858	205.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.