PubChemLite - 7-(cis-3-amino-4-methyloxy-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid (C18H19ClFN3O4)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1CN(C[C@@H]1N)C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F

InChI

InChI=1S/C18H19ClFN3O4/c1-27-13-7-22(6-12(13)21)16-11(20)4-9-15(14(16)19)23(8-2-3-8)5-10(17(9)24)18(25)26/h4-5,8,12-13H,2-3,6-7,21H2,1H3,(H,25,26)/t12-,13+/m0/s1

InChIKey

SXIQGCBCNQKTPK-QWHCGFSZSA-N

Compound name

7-[(3S,4R)-3-amino-4-methoxypyrrolidin-1-yl]-8-chloro-1-cyclopropyl-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]+	396.11208	187.6
[M+Na]+	418.09402	199.2
[M-H]-	394.09752	193.7
[M+NH4]+	413.13862	194.7
[M+K]+	434.06796	190.9
[M+H-H2O]+	378.10206	180.0
[M+HCOO]-	440.10300	199.1
[M+CH3COO]-	454.11865	223.9
[M+Na-2H]-	416.07947	184.0
[M]+	395.10425	191.6
[M]-	395.10535	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.11208

187.6

[M+Na]+

418.09402

199.2

[M-H]-

394.09752

193.7

[M+NH4]+

413.13862

194.7

[M+K]+

434.06796

190.9

[M+H-H2O]+

378.10206

180.0

[M+HCOO]-

440.10300

199.1

[M+CH3COO]-

454.11865

223.9

[M+Na-2H]-

416.07947

184.0

[M]+

395.10425

191.6

[M]-

395.10535

191.6

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

7-(cis-3-amino-4-methyloxy-1-pyrrolidinyl)-8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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