CID 71315156

1794-55-4

Structural Information

Molecular Formula

C₂₆H₃₆N₂O₄

SMILES

CC(C)C(CCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC

InChI

InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-5)25(17-21)32-7)13-15-28(3)14-12-20-8-10-22(29-4)24(16-20)31-6/h8-11,16-17,19H,12-15H2,1-7H3

InChIKey

AREHFLBSUIDYNI-UHFFFAOYSA-N

Compound name

2-(3,4-dimethoxyphenyl)-2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-3-methylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 440.26752 Da
Monoisotopic Mass: 3.4
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]+	441.274796	211.1
[M+Na]+	463.256738	217.2
[M-H]-	439.260244	216.7
[M+NH4]+	458.301343	219.7
[M+K]+	479.230678	214.4
[M+H-H2O]+	423.264780	195.3
[M+HCOO]-	485.265721	227.5
[M+CH3COO]-	499.281371	247.2
[M+Na-2H]-	461.242186	209.2
[M]+	440.26697142	214.4
[M]-	440.26806858	214.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.