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
1
Annotation Hits

1
References

16
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 209.5
[M+Na]+ 447.26180 215.0
[M-H]- 423.26530 214.8
[M+NH4]+ 442.30640 218.5
[M+K]+ 463.23574 211.2
[M+H-H2O]+ 407.26984 193.6
[M+HCOO]- 469.27078 225.7
[M+CH3COO]- 483.28643 244.2
[M+Na-2H]- 445.24725 207.9
[M]+ 424.27203 211.1
[M]- 424.27313 211.1
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.