PubChemLite - Chembl105229 (C23H22F3N3O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C23H22F3N3O5/c1-27-12-14(22(31)32)20(30)13-11-15(24)19(21(18(13)27)34-23(25)26)29-9-7-28(8-10-29)16-5-3-4-6-17(16)33-2/h3-6,11-12,23H,7-10H2,1-2H3,(H,31,32)

InChIKey

RQOOBWINEATNIE-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methyl-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]+	478.15843	213.4
[M+Na]+	500.14037	221.2
[M-H]-	476.14387	214.9
[M+NH4]+	495.18497	216.8
[M+K]+	516.11431	215.3
[M+H-H2O]+	460.14841	198.6
[M+HCOO]-	522.14935	221.2
[M+CH3COO]-	536.16500	238.2
[M+Na-2H]-	498.12582	209.1
[M]+	477.15060	211.4
[M]-	477.15170	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.15843

213.4

[M+Na]+

500.14037

221.2

[M-H]-

476.14387

214.9

[M+NH4]+

495.18497

216.8

[M+K]+

516.11431

215.3

[M+H-H2O]+

460.14841

198.6

[M+HCOO]-

522.14935

221.2

[M+CH3COO]-

536.16500

238.2

[M+Na-2H]-

498.12582

209.1

[M]+

477.15060

211.4

[M]-

477.15170

211.4

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

Chembl105229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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