PubChemLite - Chembl93937 (C24H32N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=NC=C(C=C3)C(=O)NC4CCCC4

InChI

InChI=1S/C24H32N6O2/c1-17(2)27-20-8-5-11-25-22(20)29-12-14-30(15-13-29)24(32)21-10-9-18(16-26-21)23(31)28-19-6-3-4-7-19/h5,8-11,16-17,19,27H,3-4,6-7,12-15H2,1-2H3,(H,28,31)

InChIKey

RDOSTESETXSLKZ-UHFFFAOYSA-N

Compound name

N-cyclopentyl-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]+	437.26595	204.8
[M+Na]+	459.24789	204.6
[M-H]-	435.25139	210.7
[M+NH4]+	454.29249	208.3
[M+K]+	475.22183	199.5
[M+H-H2O]+	419.25593	191.5
[M+HCOO]-	481.25687	216.5
[M+CH3COO]-	495.27252	209.6
[M+Na-2H]-	457.23334	201.3
[M]+	436.25812	197.3
[M]-	436.25922	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.26595

204.8

[M+Na]+

459.24789

204.6

[M-H]-

435.25139

210.7

[M+NH4]+

454.29249

208.3

[M+K]+

475.22183

199.5

[M+H-H2O]+

419.25593

191.5

[M+HCOO]-

481.25687

216.5

[M+CH3COO]-

495.27252

209.6

[M+Na-2H]-

457.23334

201.3

[M]+

436.25812

197.3

[M]-

436.25922

197.3

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

Chembl93937

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe