Metabolite Sulfociprofloxacin

Name

Sulfociprofloxacin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7H561ZF07L

CAS number

Not Available

Weight

Average: 411.4
Monoisotopic: 411.090034649

Chemical Formula

C₁₇H₁₈FN₃O₆S

InChI Key

SDLYZOYQWKDWJG-UHFFFAOYSA-N

InChI

InChI=1S/C17H18FN3O6S/c18-13-7-11-14(21(10-1-2-10)9-12(16(11)22)17(23)24)8-15(13)19-3-5-20(6-4-19)28(25,26)27/h7-10H,1-6H2,(H,23,24)(H,25,26,27)

IUPAC Name

1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid

SMILES

OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0005900000-4ef92029d74ccbef1c48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0004900000-31ac0c9819519220d220
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009100000-91128cfa0f439f77f5c4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009100000-50d7e4c0bc244be2d6d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01q9-0039000000-04d87008bb25139dbdc4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0098000000-d96f8a9cf1308b1e0574

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.88432	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.2914	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.93327	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties