PubChemLite - Chembl322267 (C27H35BrN4O3)

Structural Information

Molecular Formula

SMILES

CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=CNC3=O)C)C)\C4=CC=C(C=C4)Br

InChI

InChI=1S/C27H35BrN4O3/c1-4-35-30-24(20-5-7-22(28)8-6-20)21-10-15-32(16-11-21)27(3)12-17-31(18-13-27)26(34)23-19(2)9-14-29-25(23)33/h5-9,14,21H,4,10-13,15-18H2,1-3H3,(H,29,33)/b30-24+

InChIKey

UDYZLBDATCUMND-BGABXYSRSA-N

Compound name

3-[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carbonyl]-4-methyl-1H-pyridin-2-one

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]+	543.19658	221.5
[M+Na]+	565.17852	225.2
[M-H]-	541.18202	230.0
[M+NH4]+	560.22312	227.1
[M+K]+	581.15246	212.8
[M+H-H2O]+	525.18656	215.6
[M+HCOO]-	587.18750	229.4
[M+CH3COO]-	601.20315	243.8
[M+Na-2H]-	563.16397	219.1
[M]+	542.18875	233.9
[M]-	542.18985	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.19658

221.5

[M+Na]+

565.17852

225.2

[M-H]-

541.18202

230.0

[M+NH4]+

560.22312

227.1

[M+K]+

581.15246

212.8

[M+H-H2O]+

525.18656

215.6

[M+HCOO]-

587.18750

229.4

[M+CH3COO]-

601.20315

243.8

[M+Na-2H]-

563.16397

219.1

[M]+

542.18875

233.9

[M]-

542.18985

233.9

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

Chembl322267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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