PubChemLite - Chembl350787 (C24H24F3N3O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C24H24F3N3O4/c1-3-28-13-15(24(32)33)22(31)14-12-16(25)21(19(20(14)28)23(26)27)30-10-8-29(9-11-30)17-6-4-5-7-18(17)34-2/h4-7,12-13,23H,3,8-11H2,1-2H3,(H,32,33)

InChIKey

PMEMZSKDEHLORU-UHFFFAOYSA-N

Compound name

8-(difluoromethyl)-1-ethyl-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

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]+	476.17918	215.5
[M+Na]+	498.16112	223.2
[M-H]-	474.16462	216.7
[M+NH4]+	493.20572	219.1
[M+K]+	514.13506	216.2
[M+H-H2O]+	458.16916	200.7
[M+HCOO]-	520.17010	222.7
[M+CH3COO]-	534.18575	238.8
[M+Na-2H]-	496.14657	210.4
[M]+	475.17135	212.4
[M]-	475.17245	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.17918

215.5

[M+Na]+

498.16112

223.2

[M-H]-

474.16462

216.7

[M+NH4]+

493.20572

219.1

[M+K]+

514.13506

216.2

[M+H-H2O]+

458.16916

200.7

[M+HCOO]-

520.17010

222.7

[M+CH3COO]-

534.18575

238.8

[M+Na-2H]-

496.14657

210.4

[M]+

475.17135

212.4

[M]-

475.17245

212.4

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

Chembl350787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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