PubChemLite - 7-[(2s,4s)-4-amino-2-methyl-pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid (C21H18F3N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H](CN1C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F)N

InChI

InChI=1S/C21H18F3N3O3/c1-10-4-12(25)8-26(10)19-7-18-13(6-16(19)24)20(28)14(21(29)30)9-27(18)17-3-2-11(22)5-15(17)23/h2-3,5-7,9-10,12H,4,8,25H2,1H3,(H,29,30)/t10-,12-/m0/s1

InChIKey

CQSCBORSOIETFL-JQWIXIFHSA-N

Compound name

7-[(2S,4S)-4-amino-2-methylpyrrolidin-1-yl]-1-(2,4-difluorophenyl)-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]+	418.13732	198.3
[M+Na]+	440.11926	209.0
[M-H]-	416.12276	202.3
[M+NH4]+	435.16386	208.0
[M+K]+	456.09320	201.3
[M+H-H2O]+	400.12730	186.4
[M+HCOO]-	462.12824	211.8
[M+CH3COO]-	476.14389	229.7
[M+Na-2H]-	438.10471	193.0
[M]+	417.12949	194.4
[M]-	417.13059	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.13732

198.3

[M+Na]+

440.11926

209.0

[M-H]-

416.12276

202.3

[M+NH4]+

435.16386

208.0

[M+K]+

456.09320

201.3

[M+H-H2O]+

400.12730

186.4

[M+HCOO]-

462.12824

211.8

[M+CH3COO]-

476.14389

229.7

[M+Na-2H]-

438.10471

193.0

[M]+

417.12949

194.4

[M]-

417.13059

194.4

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

7-[(2s,4s)-4-amino-2-methyl-pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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