CID 57358013

Akos030242008

Structural Information

Molecular Formula
C26H36N2O4
SMILES
CCC(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C26H36N2O4/c1-7-26(19-27,21-10-12-23(30-4)25(18-21)32-6)14-8-15-28(2)16-13-20-9-11-22(29-3)24(17-20)31-5/h9-12,17-18H,7-8,13-16H2,1-6H3
InChIKey
DJESQVUROIXZIM-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-ethylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

440.26752 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.274796 210.5
[M+Na]+ 463.256738 216.8
[M-H]- 439.260244 216.1
[M+NH4]+ 458.301343 219.2
[M+K]+ 479.230678 213.5
[M+H-H2O]+ 423.264780 194.5
[M+HCOO]- 485.265721 227.8
[M+CH3COO]- 499.281371 246.4
[M+Na-2H]- 461.242186 209.7
[M]+ 440.26697142 214.3
[M]- 440.26806858 214.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.