PubChemLite - Chembl93719 (C23H28N8O2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=C1)NC(=O)C2=CN=C(C=C2)C(=O)N3CCN(CC3)C4=C(C=CC=N4)NC(C)C

InChI

InChI=1S/C23H28N8O2/c1-16(2)26-19-5-4-9-24-21(19)29-11-13-30(14-12-29)23(33)20-7-6-18(15-25-20)22(32)28-31-10-8-17(3)27-31/h4-10,15-16,26H,11-14H2,1-3H3,(H,28,32)

InChIKey

KYLTXAMUQPSNRS-UHFFFAOYSA-N

Compound name

N-(3-methylpyrazol-1-yl)-6-[4-[3-(propan-2-ylamino)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]+	449.24080	207.3
[M+Na]+	471.22274	210.4
[M-H]-	447.22624	212.3
[M+NH4]+	466.26734	208.1
[M+K]+	487.19668	204.3
[M+H-H2O]+	431.23078	193.3
[M+HCOO]-	493.23172	219.3
[M+CH3COO]-	507.24737	212.3
[M+Na-2H]-	469.20819	205.8
[M]+	448.23297	203.6
[M]-	448.23407	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.24080

207.3

[M+Na]+

471.22274

210.4

[M-H]-

447.22624

212.3

[M+NH4]+

466.26734

208.1

[M+K]+

487.19668

204.3

[M+H-H2O]+

431.23078

193.3

[M+HCOO]-

493.23172

219.3

[M+CH3COO]-

507.24737

212.3

[M+Na-2H]-

469.20819

205.8

[M]+

448.23297

203.6

[M]-

448.23407

203.6

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

Chembl93719

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe