PubChemLite - Chembl90029 (C24H34N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)CNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCCCOC

InChI

InChI=1S/C24H34N6O3/c1-18(2)16-27-20-6-4-9-25-22(20)29-11-13-30(14-12-29)24(32)21-8-7-19(17-28-21)23(31)26-10-5-15-33-3/h4,6-9,17-18,27H,5,10-16H2,1-3H3,(H,26,31)

InChIKey

QIBPDZBSRIDDOF-UHFFFAOYSA-N

Compound name

N-(3-methoxypropyl)-6-[4-[3-(2-methylpropylamino)pyridin-2-yl]piperazine-1-carbonyl]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]+	455.27651	212.1
[M+Na]+	477.25845	212.8
[M-H]-	453.26195	214.8
[M+NH4]+	472.30305	213.6
[M+K]+	493.23239	208.1
[M+H-H2O]+	437.26649	198.7
[M+HCOO]-	499.26743	224.7
[M+CH3COO]-	513.28308	239.1
[M+Na-2H]-	475.24390	211.1
[M]+	454.26868	210.3
[M]-	454.26978	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.27651

212.1

[M+Na]+

477.25845

212.8

[M-H]-

453.26195

214.8

[M+NH4]+

472.30305

213.6

[M+K]+

493.23239

208.1

[M+H-H2O]+

437.26649

198.7

[M+HCOO]-

499.26743

224.7

[M+CH3COO]-

513.28308

239.1

[M+Na-2H]-

475.24390

211.1

[M]+

454.26868

210.3

[M]-

454.26978

210.3

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

Chembl90029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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