PubChemLite - Chembl108959 (C26H33BrN4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H33BrN4O2/c1-3-33-29-24(20-6-8-23(27)9-7-20)21-10-15-31(16-11-21)26(2)12-17-30(18-13-26)25(32)22-5-4-14-28-19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/b29-24+

InChIKey

OXWJECATMBDYIK-RMLRFSFXSA-N

Compound name

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-pyridin-3-ylmethanone

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]+	513.18598	215.7
[M+Na]+	535.16792	218.7
[M-H]-	511.17142	224.9
[M+NH4]+	530.21252	222.8
[M+K]+	551.14186	206.9
[M+H-H2O]+	495.17596	209.4
[M+HCOO]-	557.17690	225.1
[M+CH3COO]-	571.19255	222.2
[M+Na-2H]-	533.15337	215.2
[M]+	512.17815	228.0
[M]-	512.17925	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.18598

215.7

[M+Na]+

535.16792

218.7

[M-H]-

511.17142

224.9

[M+NH4]+

530.21252

222.8

[M+K]+

551.14186

206.9

[M+H-H2O]+

495.17596

209.4

[M+HCOO]-

557.17690

225.1

[M+CH3COO]-

571.19255

222.2

[M+Na-2H]-

533.15337

215.2

[M]+

512.17815

228.0

[M]-

512.17925

228.0

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

Chembl108959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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