PubChemLite - Chembl90451 (C25H32N8O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NCCCN4C=CN=C4

InChI

InChI=1S/C25H32N8O2/c1-19(2)30-21-5-3-8-27-23(21)32-13-15-33(16-14-32)25(35)22-7-6-20(17-29-22)24(34)28-9-4-11-31-12-10-26-18-31/h3,5-8,10,12,17-19,30H,4,9,11,13-16H2,1-2H3,(H,28,34)

InChIKey

SLOMCTXEILJLPN-UHFFFAOYSA-N

Compound name

N-(3-imidazol-1-ylpropyl)-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]+	477.27211	213.1
[M+Na]+	499.25405	214.3
[M-H]-	475.25755	217.2
[M+NH4]+	494.29865	212.4
[M+K]+	515.22799	207.8
[M+H-H2O]+	459.26209	198.4
[M+HCOO]-	521.26303	224.4
[M+CH3COO]-	535.27868	217.0
[M+Na-2H]-	497.23950	211.6
[M]+	476.26428	209.5
[M]-	476.26538	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.27211

213.1

[M+Na]+

499.25405

214.3

[M-H]-

475.25755

217.2

[M+NH4]+

494.29865

212.4

[M+K]+

515.22799

207.8

[M+H-H2O]+

459.26209

198.4

[M+HCOO]-

521.26303

224.4

[M+CH3COO]-

535.27868

217.0

[M+Na-2H]-

497.23950

211.6

[M]+

476.26428

209.5

[M]-

476.26538

209.5

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

Chembl90451

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe