PubChemLite - (3,5-dichloro-4-pyridyl)-[4-[4-[(e)-n-ethoxy-c-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone (C27H31Cl2F3N4O2)

Structural Information

Molecular Formula

SMILES

CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=NC=C3Cl)Cl)C)/C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C27H31Cl2F3N4O2/c1-3-38-34-24(18-4-6-20(7-5-18)27(30,31)32)19-8-12-36(13-9-19)26(2)10-14-35(15-11-26)25(37)23-21(28)16-33-17-22(23)29/h4-7,16-17,19H,3,8-15H2,1-2H3/b34-24-

InChIKey

AAGVXUODVOSTIB-BCJTWVECSA-N

Compound name

(3,5-dichloropyridin-4-yl)-[4-[4-[(E)-N-ethoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone

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]+	571.18488	231.7
[M+Na]+	593.16682	235.5
[M-H]-	569.17032	234.8
[M+NH4]+	588.21142	234.3
[M+K]+	609.14076	227.8
[M+H-H2O]+	553.17486	215.9
[M+HCOO]-	615.17580	228.5
[M+CH3COO]-	629.19145	252.3
[M+Na-2H]-	591.15227	226.7
[M]+	570.17705	226.9
[M]-	570.17815	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.18488

231.7

[M+Na]+

593.16682

235.5

[M-H]-

569.17032

234.8

[M+NH4]+

588.21142

234.3

[M+K]+

609.14076

227.8

[M+H-H2O]+

553.17486

215.9

[M+HCOO]-

615.17580

228.5

[M+CH3COO]-

629.19145

252.3

[M+Na-2H]-

591.15227

226.7

[M]+

570.17705

226.9

[M]-

570.17815

226.9

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

(3,5-dichloro-4-pyridyl)-[4-[4-[(e)-n-ethoxy-c-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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