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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.279856	209.5
[M+Na]+	447.261798	215.0
[M-H]-	423.265304	214.8
[M+NH4]+	442.306403	218.5
[M+K]+	463.235738	211.2
[M+H-H2O]+	407.269840	193.6
[M+HCOO]-	469.270781	225.7
[M+CH3COO]-	483.286431	244.2
[M+Na-2H]-	445.247246	207.9
[M]+	424.27203142	211.1
[M]-	424.27312858	211.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.