Metabolite ceftaroline
- Name
- ceftaroline
- Description
- Not Available
- Structure
Structure for ceftaroline
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 685.693
Monoisotopic: 685.018103992 - Chemical Formula
- C22H22N8O8PS4
- InChI Key
- ZCCUWMICIWSJIX-NQJJCJBVSA-O
- InChI
- InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/p+1/b26-13-/t14-,19-/m1/s1
- IUPAC Name
- 4-(2-{[(6R,7R)-2-carboxy-7-{[(2Z)-2-(ethoxyimino)-1-hydroxy-2-[5-(phosphonoimino)-2,5-dihydro-1,2,4-thiadiazol-3-yl]ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium
- SMILES
- CCO\N=C(/C(O)=N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C(O)=O)C1=NC(SN1)=NP(O)(O)=O
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-005a-5494305000-0ffb8558b3f83f7fb702 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 279.7812183 predictedDarkChem Lite v0.1.0 [M-H]- 236.7042 predictedDeepCCS 1.0 (2019) [M+H]+ 275.2269183 predictedDarkChem Lite v0.1.0 [M+H]+ 239.01562 predictedDeepCCS 1.0 (2019) [M+Na]+ 274.8538183 predictedDarkChem Lite v0.1.0 [M+Na]+ 244.78687 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060581
- ChemSpider
- 8028693
- ZINC
- ZINC000003989268
- Wikipedia
- Ceftaroline_fosamil
- Predicted Properties
Property Value Source Water Solubility 0.0213 mg/mL ALOGPS logP -0.84 ALOGPS logP -2.7 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 1.3 Chemaxon pKa (Strongest Basic) 0.32 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 222.84 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 172.66 m3·mol-1 Chemaxon Polarizability 65.2 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon