CID 167736

Palaudine

Structural Information

Molecular Formula

C₁₉H₁₉NO₄

SMILES

COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)O

InChI

InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3

InChIKey

MTJSWIPYMFUEPW-UHFFFAOYSA-N

Compound name

5-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxyphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 325.1314 Da
Monoisotopic Mass: 3.6
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]+	326.138676	176.3
[M+Na]+	348.120618	185.6
[M-H]-	324.124124	181.9
[M+NH4]+	343.165223	189.8
[M+K]+	364.094558	181.6
[M+H-H2O]+	308.128660	167.1
[M+HCOO]-	370.129601	196.4
[M+CH3COO]-	384.145251	209.0
[M+Na-2H]-	346.106066	180.8
[M]+	325.13085142	182.0
[M]-	325.13194858	182.0

Literature stripe

literature stripe

Patent stripe

patents stripe