PubChemLite - Chembl421558 (C24H34N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34N6O3/c1-17(2)14-26-19-6-5-9-25-21(19)29-10-12-30(13-11-29)23(33)20-8-7-18(15-27-20)22(32)28-24(3,4)16-31/h5-9,15,17,26,31H,10-14,16H2,1-4H3,(H,28,32)

InChIKey

BHYLGMFIZXXPJS-UHFFFAOYSA-N

Compound name

N-(1-hydroxy-2-methylpropan-2-yl)-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	212.0
[M+Na]+	477.25845	212.6
[M-H]-	453.26195	213.9
[M+NH4]+	472.30305	213.0
[M+K]+	493.23239	208.0
[M+H-H2O]+	437.26649	199.9
[M+HCOO]-	499.26743	221.5
[M+CH3COO]-	513.28308	237.6
[M+Na-2H]-	475.24390	211.8
[M]+	454.26868	208.0
[M]-	454.26978	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.27651

212.0

[M+Na]+

477.25845

212.6

[M-H]-

453.26195

213.9

[M+NH4]+

472.30305

213.0

[M+K]+

493.23239

208.0

[M+H-H2O]+

437.26649

199.9

[M+HCOO]-

499.26743

221.5

[M+CH3COO]-

513.28308

237.6

[M+Na-2H]-

475.24390

211.8

[M]+

454.26868

208.0

[M]-

454.26978

208.0

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

Chembl421558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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