CID 371200

Nsc645249

Structural Information

Molecular Formula

C₂₀H₂₅NO₃

SMILES

COC1=CC=C(C=C1)CCC2C3=CC(=C(C=C3CCN2)OC)OC

InChI

InChI=1S/C20H25NO3/c1-22-16-7-4-14(5-8-16)6-9-18-17-13-20(24-3)19(23-2)12-15(17)10-11-21-18/h4-5,7-8,12-13,18,21H,6,9-11H2,1-3H3

InChIKey

XJCUCQVCCYYMEI-UHFFFAOYSA-N

Compound name

6,7-dimethoxy-1-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 327.18344 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]+	328.19072	179.7
[M+Na]+	350.17266	185.8
[M-H]-	326.17616	183.9
[M+NH4]+	345.21726	192.7
[M+K]+	366.14660	181.1
[M+H-H2O]+	310.18070	170.3
[M+HCOO]-	372.18164	196.5
[M+CH3COO]-	386.19729	209.2
[M+Na-2H]-	348.15811	182.3
[M]+	327.18289	181.0
[M]-	327.18399	181.0

Literature stripe

literature stripe

Patent stripe

patents stripe