PubChemLite - Felcisetrag (C25H37N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC4CCN(CC4)C(=O)OC

InChI

InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)

InChIKey

MZOITCJKGUIQEI-UHFFFAOYSA-N

Compound name

methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

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]+	456.29692	213.0
[M+Na]+	478.27886	213.6
[M-H]-	454.28236	215.3
[M+NH4]+	473.32346	217.1
[M+K]+	494.25280	208.2
[M+H-H2O]+	438.28690	201.1
[M+HCOO]-	500.28784	220.3
[M+CH3COO]-	514.30349	233.8
[M+Na-2H]-	476.26431	207.5
[M]+	455.28909	207.6
[M]-	455.29019	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.29692

213.0

[M+Na]+

478.27886

213.6

[M-H]-

454.28236

215.3

[M+NH4]+

473.32346

217.1

[M+K]+

494.25280

208.2

[M+H-H2O]+

438.28690

201.1

[M+HCOO]-

500.28784

220.3

[M+CH3COO]-

514.30349

233.8

[M+Na-2H]-

476.26431

207.5

[M]+

455.28909

207.6

[M]-

455.29019

207.6

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

Felcisetrag

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe