PubChemLite - Chembl329223 (C23H32N6O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32N6O3/c1-17(2)27-19-6-4-9-24-21(19)28-11-13-29(14-12-28)23(31)20-8-7-18(16-26-20)22(30)25-10-5-15-32-3/h4,6-9,16-17,27H,5,10-15H2,1-3H3,(H,25,30)

InChIKey

XGUIORQPACJGJU-UHFFFAOYSA-N

Compound name

N-(3-methoxypropyl)-6-[4-[3-(propan-2-ylamino)-2-pyridinyl]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]+	441.26088	208.1
[M+Na]+	463.24282	209.2
[M-H]-	439.24632	211.0
[M+NH4]+	458.28742	210.2
[M+K]+	479.21676	204.7
[M+H-H2O]+	423.25086	194.8
[M+HCOO]-	485.25180	221.0
[M+CH3COO]-	499.26745	236.3
[M+Na-2H]-	461.22827	207.6
[M]+	440.25305	206.0
[M]-	440.25415	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.26088

208.1

[M+Na]+

463.24282

209.2

[M-H]-

439.24632

211.0

[M+NH4]+

458.28742

210.2

[M+K]+

479.21676

204.7

[M+H-H2O]+

423.25086

194.8

[M+HCOO]-

485.25180

221.0

[M+CH3COO]-

499.26745

236.3

[M+Na-2H]-

461.22827

207.6

[M]+

440.25305

206.0

[M]-

440.25415

206.0

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

Chembl329223

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe