PubChemLite - 4-chlorobenzyl-4-[[2-(3-(4-trifluoromethylphenyl)ureido)acetylamino]methyl]piperidine (C23H26ClF3N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CNC(=O)CNC(=O)NC2=CC=C(C=C2)C(F)(F)F)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H26ClF3N4O2/c24-19-5-1-17(2-6-19)15-31-11-9-16(10-12-31)13-28-21(32)14-29-22(33)30-20-7-3-18(4-8-20)23(25,26)27/h1-8,16H,9-15H2,(H,28,32)(H2,29,30,33)

InChIKey

XCXZNVNMBVWQCF-UHFFFAOYSA-N

Compound name

N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetamide

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]+	483.17693	211.7
[M+Na]+	505.15887	214.2
[M-H]-	481.16237	214.4
[M+NH4]+	500.20347	217.2
[M+K]+	521.13281	207.1
[M+H-H2O]+	465.16691	198.9
[M+HCOO]-	527.16785	221.4
[M+CH3COO]-	541.18350	240.8
[M+Na-2H]-	503.14432	210.8
[M]+	482.16910	205.6
[M]-	482.17020	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.17693

211.7

[M+Na]+

505.15887

214.2

[M-H]-

481.16237

214.4

[M+NH4]+

500.20347

217.2

[M+K]+

521.13281

207.1

[M+H-H2O]+

465.16691

198.9

[M+HCOO]-

527.16785

221.4

[M+CH3COO]-

541.18350

240.8

[M+Na-2H]-

503.14432

210.8

[M]+

482.16910

205.6

[M]-

482.17020

205.6

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

4-chlorobenzyl-4-[[2-(3-(4-trifluoromethylphenyl)ureido)acetylamino]methyl]piperidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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