PubChemLite - Chembl335794 (C26H31BrCl2N4O2)

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)Br

InChI

InChI=1S/C26H31BrCl2N4O2/c1-3-35-31-24(18-4-6-20(27)7-5-18)19-8-12-33(13-9-19)26(2)10-14-32(15-11-26)25(34)23-21(28)16-30-17-22(23)29/h4-7,16-17,19H,3,8-15H2,1-2H3/b31-24-

InChIKey

KUJWYGAYGZNEMX-QLTSDVKISA-N

Compound name

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloropyridin-4-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]+	581.10805	221.8
[M+Na]+	603.08999	228.0
[M-H]-	579.09349	230.8
[M+NH4]+	598.13459	228.5
[M+K]+	619.06393	214.3
[M+H-H2O]+	563.09803	216.3
[M+HCOO]-	625.09897	222.4
[M+CH3COO]-	639.11462	228.3
[M+Na-2H]-	601.07544	219.5
[M]+	580.10022	238.4
[M]-	580.10132	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.10805

221.8

[M+Na]+

603.08999

228.0

[M-H]-

579.09349

230.8

[M+NH4]+

598.13459

228.5

[M+K]+

619.06393

214.3

[M+H-H2O]+

563.09803

216.3

[M+HCOO]-

625.09897

222.4

[M+CH3COO]-

639.11462

228.3

[M+Na-2H]-

601.07544

219.5

[M]+

580.10022

238.4

[M]-

580.10132

238.4

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

Chembl335794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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