PubChemLite - Chembl329562 (C24H27N7O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NC4=CC=CC=N4

InChI

InChI=1S/C24H27N7O2/c1-17(2)28-19-6-5-11-26-22(19)30-12-14-31(15-13-30)24(33)20-9-8-18(16-27-20)23(32)29-21-7-3-4-10-25-21/h3-11,16-17,28H,12-15H2,1-2H3,(H,25,29,32)

InChIKey

LRXGSAWZESCFRF-UHFFFAOYSA-N

Compound name

6-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-N-pyridin-2-ylpyridine-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]+	446.22991	207.1
[M+Na]+	468.21185	209.0
[M-H]-	444.21535	211.9
[M+NH4]+	463.25645	206.9
[M+K]+	484.18579	202.4
[M+H-H2O]+	428.21989	192.4
[M+HCOO]-	490.22083	219.0
[M+CH3COO]-	504.23648	211.6
[M+Na-2H]-	466.19730	208.9
[M]+	445.22208	201.7
[M]-	445.22318	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.22991

207.1

[M+Na]+

468.21185

209.0

[M-H]-

444.21535

211.9

[M+NH4]+

463.25645

206.9

[M+K]+

484.18579

202.4

[M+H-H2O]+

428.21989

192.4

[M+HCOO]-

490.22083

219.0

[M+CH3COO]-

504.23648

211.6

[M+Na-2H]-

466.19730

208.9

[M]+

445.22208

201.7

[M]-

445.22318

201.7

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

Chembl329562

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe