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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.27480 211.1
[M+Na]+ 463.25674 217.2
[M-H]- 439.26024 216.7
[M+NH4]+ 458.30134 219.7
[M+K]+ 479.23068 214.4
[M+H-H2O]+ 423.26478 195.3
[M+HCOO]- 485.26572 227.5
[M+CH3COO]- 499.28137 247.2
[M+Na-2H]- 461.24219 209.2
[M]+ 440.26697 214.4
[M]- 440.26807 214.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.