Nilprazole (C26H33N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=O)CN1CCN(CC1)CC2=NC3=CC=CC=C3N2CCC(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H33N5O2/c1-20(2)27-26(33)19-30-16-14-29(15-17-30)18-25-28-22-10-6-7-11-23(22)31(25)13-12-24(32)21-8-4-3-5-9-21/h3-11,20H,12-19H2,1-2H3,(H,27,33)

InChIKey

GPFJNGJUUKBSLS-UHFFFAOYSA-N

Compound name

2-[4-[[1-(3-oxo-3-phenylpropyl)benzimidazol-2-yl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide

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]+	448.270706	211.0
[M+Na]+	470.252648	213.6
[M-H]-	446.256154	215.1
[M+NH4]+	465.297253	215.8
[M+K]+	486.226588	207.2
[M+H-H2O]+	430.260690	198.1
[M+HCOO]-	492.261631	223.4
[M+CH3COO]-	506.277281	235.3
[M+Na-2H]-	468.238096	208.8
[M]+	447.26288142	210.0
[M]-	447.26397858	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.270706

211.0

[M+Na]+

470.252648

213.6

[M-H]-

446.256154

215.1

[M+NH4]+

465.297253

215.8

[M+K]+

486.226588

207.2

[M+H-H2O]+

430.260690

198.1

[M+HCOO]-

492.261631

223.4

[M+CH3COO]-

506.277281

235.3

[M+Na-2H]-

468.238096

208.8

[M]+

447.26288142

210.0

[M]-

447.26397858

210.0

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

Nilprazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe