Metabolite Formylciprofloxacin

Name

Formylciprofloxacin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

WZS5QD5GBR

CAS number

Not Available

Weight

Average: 359.357
Monoisotopic: 359.128134235

Chemical Formula

C₁₈H₁₈FN₃O₄

InChI Key

KCXCSXLUYCTARV-UHFFFAOYSA-N

InChI

InChI=1S/C18H18FN3O4/c19-14-7-12-15(8-16(14)21-5-3-20(10-23)4-6-21)22(11-1-2-11)9-13(17(12)24)18(25)26/h7-11H,1-6H2,(H,25,26)

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0009000000-c5ae07ac15a5dd086bba
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1094000000-47f62d936a322efa4d87
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-e030d949f4ecc2f932e3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-0097000000-f6bd27202092379eed1b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p5-2079000000-b413948e3587e3ff3acc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-0091000000-fc842b2880b566b09b83

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.3669	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.7249	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.80014	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties