Metabolite N-acetyl gemifloxacin

Name

N-acetyl gemifloxacin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 417.391
Monoisotopic: 417.14484698

Chemical Formula

C₁₉H₂₀FN₅O₅

InChI Key

ZLRGFKRHAFQIIT-HZHRSRAPSA-N

InChI

InChI=1S/C19H20FN5O5/c1-9(26)21-14-7-24(8-15(14)23-30-2)18-13(20)5-11-16(27)12(19(28)29)6-25(10-3-4-10)17(11)22-18/h5-6,10,14H,3-4,7-8H2,1-2H3,(H,21,26)(H,28,29)/b23-15+

IUPAC Name

1-cyclopropyl-7-[(4E)-3-acetamido-4-(methoxyimino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid

SMILES

CO\N=C1/CN(CC1NC(C)=O)C1=NC2=C(C=C1F)C(=O)C(=CN2C1CC1)C(O)=O

Reactions

Gemifloxacin

N-acetyl gemifloxacin

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-3009100000-94cb3ac698a93b0c53c2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0000900000-28e1a5391a98fc65a551
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gbc-0009300000-c95b7d7c251da82ef00b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000900000-6c750b9361dbf1bb5b98
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-0980f450226d3c1df252
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0129100000-b607da2cb7270e7903ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-2009000000-b6f11ca93e55f083dd6c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.5610451	predicted	DarkChem Lite v0.1.0
[M-H]-	189.99872	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.5107451	predicted	DarkChem Lite v0.1.0
[M+H]+	192.3567	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.5067451	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.77893	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060633
ChemSpider: 35031763
ChEBI: 176044

Predicted Properties

Property	Value	Source
Water Solubility	0.15 mg/mL	ALOGPS
logP	0.26	ALOGPS
logP	1.19	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.65	Chemaxon
pKa (Strongest Basic)	2.66	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	124.43 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	104.17 m³·mol^-1	Chemaxon
Polarizability	41.29 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite N-acetyl gemifloxacin

Structure for N-acetyl gemifloxacin

Collision Cross Sections (CCS)