PubChemLite - Chembl91389 (C22H30N6O3)

Structural Information

Molecular Formula

SMILES

CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NC(C)(C)CO

InChI

InChI=1S/C22H30N6O3/c1-4-23-17-6-5-9-24-19(17)27-10-12-28(13-11-27)21(31)18-8-7-16(14-25-18)20(30)26-22(2,3)15-29/h5-9,14,23,29H,4,10-13,15H2,1-3H3,(H,26,30)

InChIKey

SKJWRYNAKJDHCM-UHFFFAOYSA-N

Compound name

6-[4-[3-(ethylamino)pyridin-2-yl]piperazine-1-carbonyl]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide

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]+	427.24523	204.8
[M+Na]+	449.22717	206.6
[M-H]-	425.23067	206.9
[M+NH4]+	444.27177	207.0
[M+K]+	465.20111	201.6
[M+H-H2O]+	409.23521	192.7
[M+HCOO]-	471.23615	215.9
[M+CH3COO]-	485.25180	230.9
[M+Na-2H]-	447.21262	206.5
[M]+	426.23740	200.6
[M]-	426.23850	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.24523

204.8

[M+Na]+

449.22717

206.6

[M-H]-

425.23067

206.9

[M+NH4]+

444.27177

207.0

[M+K]+

465.20111

201.6

[M+H-H2O]+

409.23521

192.7

[M+HCOO]-

471.23615

215.9

[M+CH3COO]-

485.25180

230.9

[M+Na-2H]-

447.21262

206.5

[M]+

426.23740

200.6

[M]-

426.23850

200.6

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

Chembl91389

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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