PubChemLite - Chembl180050 (C26H26ClN5O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=CC=C(C=C4)Cl

InChI

InChI=1S/C26H26ClN5O3/c1-35-24-5-3-2-4-23(24)30-14-16-31(17-15-30)25(33)19-32(26(34)21-10-12-28-13-11-21)29-18-20-6-8-22(27)9-7-20/h2-13,18H,14-17,19H2,1H3/b29-18+

InChIKey

JKRVRURACJEGOM-RDRPBHBLSA-N

Compound name

N-[(E)-(4-chlorophenyl)methylideneamino]-N-[2-[4-(2-methoxyphenyl)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]+	492.17970	216.6
[M+Na]+	514.16164	219.2
[M-H]-	490.16514	225.9
[M+NH4]+	509.20624	219.3
[M+K]+	530.13558	213.6
[M+H-H2O]+	474.16968	201.9
[M+HCOO]-	536.17062	229.3
[M+CH3COO]-	550.18627	244.7
[M+Na-2H]-	512.14709	217.0
[M]+	491.17187	217.4
[M]-	491.17297	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.17970

216.6

[M+Na]+

514.16164

219.2

[M-H]-

490.16514

225.9

[M+NH4]+

509.20624

219.3

[M+K]+

530.13558

213.6

[M+H-H2O]+

474.16968

201.9

[M+HCOO]-

536.17062

229.3

[M+CH3COO]-

550.18627

244.7

[M+Na-2H]-

512.14709

217.0

[M]+

491.17187

217.4

[M]-

491.17297

217.4

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

Chembl180050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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