CID 154699688

Ns00117432

Structural Information

Molecular Formula
C25H34N2O3
SMILES
CC(C)[C@@](CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=CC=C2)OC
InChI
InChI=1S/C25H34N2O3/c1-19(2)25(18-26,21-8-6-9-22(17-21)28-3)13-7-14-27-15-12-20-10-11-23(29-4)24(16-20)30-5/h6,8-11,16-17,19,27H,7,12-15H2,1-5H3/t25-/m1/s1
InChIKey
IQVLXQZAOGCLEE-RUZDIDTESA-N
Compound name
(2R)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(3-methoxyphenyl)-2-propan-2-ylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.25696 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.26424 205.8
[M+Na]+ 433.24618 211.6
[M-H]- 409.24968 210.0
[M+NH4]+ 428.29078 214.8
[M+K]+ 449.22012 206.8
[M+H-H2O]+ 393.25422 190.2
[M+HCOO]- 455.25516 221.8
[M+CH3COO]- 469.27081 238.7
[M+Na-2H]- 431.23163 205.3
[M]+ 410.25641 206.0
[M]- 410.25751 206.0
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.