PubChemLite - Chembl137934 (C28H37BrN4O2)

Structural Information

Molecular Formula

SMILES

CCO/N=C(\C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=NC=C3C)C)C)/C4=CC=C(C=C4)Br

InChI

InChI=1S/C28H37BrN4O2/c1-5-35-31-26(22-6-8-24(29)9-7-22)23-10-14-33(15-11-23)28(4)12-16-32(17-13-28)27(34)25-20(2)18-30-19-21(25)3/h6-9,18-19,23H,5,10-17H2,1-4H3/b31-26-

InChIKey

KBSCLJAQJYVUQQ-ZXPTYKNPSA-N

Compound name

[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dimethylpyridin-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]+	541.21724	224.3
[M+Na]+	563.19918	228.1
[M-H]-	539.20268	233.8
[M+NH4]+	558.24378	230.8
[M+K]+	579.17312	216.0
[M+H-H2O]+	523.20722	217.9
[M+HCOO]-	585.20816	232.9
[M+CH3COO]-	599.22381	246.9
[M+Na-2H]-	561.18463	221.4
[M]+	540.20941	237.9
[M]-	540.21051	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.21724

224.3

[M+Na]+

563.19918

228.1

[M-H]-

539.20268

233.8

[M+NH4]+

558.24378

230.8

[M+K]+

579.17312

216.0

[M+H-H2O]+

523.20722

217.9

[M+HCOO]-

585.20816

232.9

[M+CH3COO]-

599.22381

246.9

[M+Na-2H]-

561.18463

221.4

[M]+

540.20941

237.9

[M]-

540.21051

237.9

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

Chembl137934

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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