PubChemLite - Chembl93317 (C26H34N8O2)

Structural Information

Molecular Formula

SMILES

CC(C)CNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCCCN4C=CN=C4

InChI

InChI=1S/C26H34N8O2/c1-20(2)17-30-22-5-3-8-28-24(22)33-13-15-34(16-14-33)26(36)23-7-6-21(18-31-23)25(35)29-9-4-11-32-12-10-27-19-32/h3,5-8,10,12,18-20,30H,4,9,11,13-17H2,1-2H3,(H,29,35)

InChIKey

QQGVCNOWEGSPOU-UHFFFAOYSA-N

Compound name

N-(3-imidazol-1-ylpropyl)-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]+	491.28778	216.8
[M+Na]+	513.26972	217.6
[M-H]-	489.27322	220.8
[M+NH4]+	508.31432	215.6
[M+K]+	529.24366	211.0
[M+H-H2O]+	473.27776	202.0
[M+HCOO]-	535.27870	227.9
[M+CH3COO]-	549.29435	243.8
[M+Na-2H]-	511.25517	215.0
[M]+	490.27995	213.6
[M]-	490.28105	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.28778

216.8

[M+Na]+

513.26972

217.6

[M-H]-

489.27322

220.8

[M+NH4]+

508.31432

215.6

[M+K]+

529.24366

211.0

[M+H-H2O]+

473.27776

202.0

[M+HCOO]-

535.27870

227.9

[M+CH3COO]-

549.29435

243.8

[M+Na-2H]-

511.25517

215.0

[M]+

490.27995

213.6

[M]-

490.28105

213.6

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

Chembl93317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe