Metabolite Amoxicillin M1 Metabolite

Name
Amoxicillin M1 Metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 381.4
Monoisotopic: 381.099456518
Chemical Formula
C16H19N3O6S
InChI Key
VQSQSODITREYBR-NJBDSQKTSA-N
InChI
InChI=1S/C16H19N3O6S/c1-16(2)11(15(24)25)19-13(23)10(14(19)26-16)18-12(22)9(17)6-3-4-7(20)8(21)5-6/h3-5,9-11,14,20-21H,17H2,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1
IUPAC Name
(2S,5R,6R)-6-[(2R)-2-amino-2-(3,4-dihydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C(O)=C1)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0912000000-6e0a92b633a25a383826
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-0059000000-d2a888f5bb546ee5400a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f79-1189000000-7e37d364a42c87b9b984
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-022i-0900000000-0040ff80044cb435b693
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0912000000-e34eabf827fd964a947c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fu-4913000000-52df96a9b9020d52bfe7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.87892
predicted
DeepCCS 1.0 (2019)
[M+H]+183.27449
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.18701
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.41 mg/mLALOGPS
logP0.5ALOGPS
logP-2.6Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.21Chemaxon
pKa (Strongest Basic)6.86Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area153.19 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity91.49 m3·mol-1Chemaxon
Polarizability36.33 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon