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
2
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]+ 411.264236 205.8
[M+Na]+ 433.246178 211.6
[M-H]- 409.249684 210.0
[M+NH4]+ 428.290783 214.8
[M+K]+ 449.220118 206.8
[M+H-H2O]+ 393.254220 190.2
[M+HCOO]- 455.255161 221.8
[M+CH3COO]- 469.270811 238.7
[M+Na-2H]- 431.231626 205.3
[M]+ 410.25641142 206.0
[M]- 410.25750858 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.