PubChemLite - Chembl104882 (C25H24F3N3O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)OC(F)F)N4CCN(CC4)CC5=CC=CC=C5)F)C(=O)O

InChI

InChI=1S/C25H24F3N3O4/c26-19-12-17-20(31(16-6-7-16)14-18(22(17)32)24(33)34)23(35-25(27)28)21(19)30-10-8-29(9-11-30)13-15-4-2-1-3-5-15/h1-5,12,14,16,25H,6-11,13H2,(H,33,34)

InChIKey

NQIRFNASTMCVRY-UHFFFAOYSA-N

Compound name

7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-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]+	488.17918	216.8
[M+Na]+	510.16112	224.5
[M-H]-	486.16462	220.5
[M+NH4]+	505.20572	215.1
[M+K]+	526.13506	215.9
[M+H-H2O]+	470.16916	202.2
[M+HCOO]-	532.17010	224.7
[M+CH3COO]-	546.18575	221.3
[M+Na-2H]-	508.14657	212.1
[M]+	487.17135	214.6
[M]-	487.17245	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.17918

216.8

[M+Na]+

510.16112

224.5

[M-H]-

486.16462

220.5

[M+NH4]+

505.20572

215.1

[M+K]+

526.13506

215.9

[M+H-H2O]+

470.16916

202.2

[M+HCOO]-

532.17010

224.7

[M+CH3COO]-

546.18575

221.3

[M+Na-2H]-

508.14657

212.1

[M]+

487.17135

214.6

[M]-

487.17245

214.6

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

Chembl104882

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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