PubChemLite - Chembl426785 (C26H26ClN5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2CCN(CC2)C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=CC(=CC=C4)Cl

InChI

InChI=1S/C26H26ClN5O2/c1-20-4-2-7-24(16-20)30-12-14-31(15-13-30)25(33)19-32(26(34)22-8-10-28-11-9-22)29-18-21-5-3-6-23(27)17-21/h2-11,16-18H,12-15,19H2,1H3/b29-18+

InChIKey

QJFLUFBRUPZGTM-RDRPBHBLSA-N

Compound name

N-[(E)-(3-chlorophenyl)methylideneamino]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridine-4-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]+	476.18478	214.7
[M+Na]+	498.16672	217.6
[M-H]-	474.17022	224.0
[M+NH4]+	493.21132	218.2
[M+K]+	514.14066	211.1
[M+H-H2O]+	458.17476	200.2
[M+HCOO]-	520.17570	227.2
[M+CH3COO]-	534.19135	220.7
[M+Na-2H]-	496.15217	214.9
[M]+	475.17695	214.1
[M]-	475.17805	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18478

214.7

[M+Na]+

498.16672

217.6

[M-H]-

474.17022

224.0

[M+NH4]+

493.21132

218.2

[M+K]+

514.14066

211.1

[M+H-H2O]+

458.17476

200.2

[M+HCOO]-

520.17570

227.2

[M+CH3COO]-

534.19135

220.7

[M+Na-2H]-

496.15217

214.9

[M]+

475.17695

214.1

[M]-

475.17805

214.1

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

Chembl426785

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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