PubChemLite - Tagorizine (C30H36N4O)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C=C1)/C=C/C(=O)NCCCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C30H36N4O/c1-25-14-15-26(24-32-25)16-17-29(35)31-18-8-9-19-33-20-22-34(23-21-33)30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-17,24,30H,8-9,18-23H2,1H3,(H,31,35)/b17-16+

InChIKey

DVYCNKDRINREMB-WUKNDPDISA-N

Compound name

(E)-N-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-(6-methylpyridin-3-yl)prop-2-enamide

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]+	469.29618	221.3
[M+Na]+	491.27812	234.6
[M+NH4]+	486.32272	226.9
[M+K]+	507.25206	224.5
[M-H]-	467.28162	228.2
[M+Na-2H]-	489.26357	230.7
[M]+	468.28835	225.0
[M]-	468.28945	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.29618

221.3

[M+Na]+

491.27812

234.6

[M+NH4]+

486.32272

226.9

[M+K]+

507.25206

224.5

[M-H]-

467.28162

228.2

[M+Na-2H]-

489.26357

230.7

[M]+

468.28835

225.0

[M]-

468.28945

225.0

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

Tagorizine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe