CID 57358013

190850-49-8

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
1
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]+ 441.27480 210.5
[M+Na]+ 463.25674 216.8
[M-H]- 439.26024 216.1
[M+NH4]+ 458.30134 219.2
[M+K]+ 479.23068 213.5
[M+H-H2O]+ 423.26478 194.5
[M+HCOO]- 485.26572 227.8
[M+CH3COO]- 499.28137 246.4
[M+Na-2H]- 461.24219 209.7
[M]+ 440.26697 214.3
[M]- 440.26807 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.