PubChemLite - Chembl315886 (C23H32N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32N6O4/c1-16(2)27-18-6-5-9-24-21(18)28-10-12-29(13-11-28)23(31)19-8-7-17(14-25-19)22(30)26-15-20(32-3)33-4/h5-9,14,16,20,27H,10-13,15H2,1-4H3,(H,26,30)

InChIKey

FXOQZOKLPCSUNO-UHFFFAOYSA-N

Compound name

N-(2,2-dimethoxyethyl)-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]+	457.25578	209.4
[M+Na]+	479.23772	210.0
[M-H]-	455.24122	212.5
[M+NH4]+	474.28232	210.7
[M+K]+	495.21166	207.0
[M+H-H2O]+	439.24576	196.3
[M+HCOO]-	501.24670	221.6
[M+CH3COO]-	515.26235	239.4
[M+Na-2H]-	477.22317	208.2
[M]+	456.24795	208.2
[M]-	456.24905	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.25578

209.4

[M+Na]+

479.23772

210.0

[M-H]-

455.24122

212.5

[M+NH4]+

474.28232

210.7

[M+K]+

495.21166

207.0

[M+H-H2O]+

439.24576

196.3

[M+HCOO]-

501.24670

221.6

[M+CH3COO]-

515.26235

239.4

[M+Na-2H]-

477.22317

208.2

[M]+

456.24795

208.2

[M]-

456.24905

208.2

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

Chembl315886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe