PubChemLite - Jnj-31020028 (C34H36FN5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C(C1=CC=CC=C1)N2CCN(CC2)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CN=CC=C5)F

InChI

InChI=1S/C34H36FN5O2/c1-3-38(4-2)34(42)32(25-11-6-5-7-12-25)40-21-19-39(20-22-40)31-17-16-27(23-30(31)35)37-33(41)29-15-9-8-14-28(29)26-13-10-18-36-24-26/h5-18,23-24,32H,3-4,19-22H2,1-2H3,(H,37,41)

InChIKey

OVUNRYUVDVWTTE-UHFFFAOYSA-N

Compound name

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-pyridin-3-ylbenzamide

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]+	566.29258	238.2
[M+Na]+	588.27452	237.4
[M-H]-	564.27802	247.0
[M+NH4]+	583.31912	235.4
[M+K]+	604.24846	230.4
[M+H-H2O]+	548.28256	220.9
[M+HCOO]-	610.28350	249.4
[M+CH3COO]-	624.29915	240.6
[M+Na-2H]-	586.25997	234.8
[M]+	565.28475	232.6
[M]-	565.28585	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.29258

238.2

[M+Na]+

588.27452

237.4

[M-H]-

564.27802

247.0

[M+NH4]+

583.31912

235.4

[M+K]+

604.24846

230.4

[M+H-H2O]+

548.28256

220.9

[M+HCOO]-

610.28350

249.4

[M+CH3COO]-

624.29915

240.6

[M+Na-2H]-

586.25997

234.8

[M]+

565.28475

232.6

[M]-

565.28585

232.6

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

Jnj-31020028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe