PubChemLite - Chembl189301 (C26H25N3O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)/C=C(\C#N)/C3=CC=CC=C3)N(C)C)C

InChI

InChI=1S/C26H25N3O2/c1-5-22-17(2)28-26(31)24(29(3)4)23(22)25(30)20-13-9-10-18(14-20)15-21(16-27)19-11-7-6-8-12-19/h6-15H,5H2,1-4H3,(H,28,31)/b21-15+

InChIKey

DNMOPWGIJSGICE-RCCKNPSSSA-N

Compound name

(Z)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-phenylprop-2-enenitrile

Related CIDs

2D Structure

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]+	412.20195	209.0
[M+Na]+	434.18389	217.0
[M-H]-	410.18739	214.6
[M+NH4]+	429.22849	215.9
[M+K]+	450.15783	208.9
[M+H-H2O]+	394.19193	191.8
[M+HCOO]-	456.19287	224.0
[M+CH3COO]-	470.20852	239.1
[M+Na-2H]-	432.16934	205.4
[M]+	411.19412	203.9
[M]-	411.19522	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.20195

209.0

[M+Na]+

434.18389

217.0

[M-H]-

410.18739

214.6

[M+NH4]+

429.22849

215.9

[M+K]+

450.15783

208.9

[M+H-H2O]+

394.19193

191.8

[M+HCOO]-

456.19287

224.0

[M+CH3COO]-

470.20852

239.1

[M+Na-2H]-

432.16934

205.4

[M]+

411.19412

203.9

[M]-

411.19522

203.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl189301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe