CID 22158442

Chembl523367

Structural Information

Molecular Formula
C26H36N2O3
SMILES
CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-17-23(29-4)25(31-6)24(18-22)30-5)14-10-15-28(3)16-13-21-11-8-7-9-12-21/h7-9,11-12,17-18,20H,10,13-16H2,1-6H3
InChIKey
IERWCEALNGTKIK-UHFFFAOYSA-N
Compound name
5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

424.27258 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.27986 204.9
[M+Na]+ 447.26180 215.3
[M+NH4]+ 442.30640 207.4
[M+K]+ 463.23574 205.2
[M-H]- 423.26530 201.0
[M+Na-2H]- 445.24725 207.8
[M]+ 424.27203 204.5
[M]- 424.27313 204.5
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

patents stripe