CID 50463

Diproteverine

Structural Information

Molecular Formula

C₂₆H₃₅NO₄

SMILES

CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC

InChI

InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H2,1-6H3

InChIKey

APMMVXSVJLZZRR-UHFFFAOYSA-N

Compound name

1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4-dihydroisoquinoline

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 168
Patents: 425.25662 Da
Monoisotopic Mass: 5.5
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]+	426.263896	208.7
[M+Na]+	448.245838	213.5
[M-H]-	424.249344	213.8
[M+NH4]+	443.290443	218.3
[M+K]+	464.219778	210.1
[M+H-H2O]+	408.253880	198.0
[M+HCOO]-	470.254821	224.3
[M+CH3COO]-	484.270471	233.9
[M+Na-2H]-	446.231286	206.5
[M]+	425.25607142	215.8
[M]-	425.25716858	215.8

Literature stripe

literature stripe

Patent stripe

patents stripe