PubChemLite - 8-(difluoromethoxy)-1-ethyl-6-fluoro-7-(3-methyl-4-pyrimidin-2-yl-piperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid (C22H22F3N5O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(C(C3)C)C4=NC=CC=N4)F)C(=O)O

InChI

InChI=1S/C22H22F3N5O4/c1-3-28-11-14(20(32)33)18(31)13-9-15(23)17(19(16(13)28)34-21(24)25)29-7-8-30(12(2)10-29)22-26-5-4-6-27-22/h4-6,9,11-12,21H,3,7-8,10H2,1-2H3,(H,32,33)

InChIKey

PULIWGCKYLHGRK-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-1-ethyl-6-fluoro-7-(3-methyl-4-pyrimidin-2-ylpiperazin-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]+	478.16966	216.8
[M+Na]+	500.15160	225.3
[M-H]-	476.15510	215.8
[M+NH4]+	495.19620	217.5
[M+K]+	516.12554	217.7
[M+H-H2O]+	460.15964	201.1
[M+HCOO]-	522.16058	221.9
[M+CH3COO]-	536.17623	238.5
[M+Na-2H]-	498.13705	212.8
[M]+	477.16183	214.0
[M]-	477.16293	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.16966

216.8

[M+Na]+

500.15160

225.3

[M-H]-

476.15510

215.8

[M+NH4]+

495.19620

217.5

[M+K]+

516.12554

217.7

[M+H-H2O]+

460.15964

201.1

[M+HCOO]-

522.16058

221.9

[M+CH3COO]-

536.17623

238.5

[M+Na-2H]-

498.13705

212.8

[M]+

477.16183

214.0

[M]-

477.16293

214.0

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

8-(difluoromethoxy)-1-ethyl-6-fluoro-7-(3-methyl-4-pyrimidin-2-yl-piperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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