Metabolite Amoxicillin M2 Metabolite

Name

Amoxicillin M2 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 364.42
Monoisotopic: 364.109292926

Chemical Formula

C₁₇H₂₀N₂O₅S

InChI Key

LSHQTRSAVZLTSK-UPSWMWPXSA-N

InChI

InChI=1S/C17H20N2O5S/c1-8(9-4-6-10(20)7-5-9)13(21)18-11-14(22)19-12(16(23)24)17(2,3)25-15(11)19/h4-8,11-12,15,20H,1-3H3,(H,18,21)(H,23,24)/t8-,11-,12+,15-/m1/s1

IUPAC Name

(2S,5R,6R)-6-[(2R)-2-(4-hydroxyphenyl)propanamido]-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](C)C1=CC=C(O)C=C1)C(O)=O

Reactions

Amoxicillin

Amoxicillin M2 Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0659000000-b978f750dd15009c0d3d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dr-0094000000-d86e920250f3a7fd49ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0wt9-0923000000-bcb0c001419eda95b138
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0095000000-8f0bf17ea4d67f054238
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9600000000-82e08898ee7d6e44729d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-11bi-0903000000-aad419f216d2fa3e209e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.91551	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.31108	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.22362	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 21112047

Predicted Properties

Property	Value	Source
Water Solubility	0.47 mg/mL	ALOGPS
logP	1.96	ALOGPS
logP	1.32	Chemaxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.59	Chemaxon
pKa (Strongest Basic)	-2.3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	106.94 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	91.08 m³·mol^-1	Chemaxon
Polarizability	36.19 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Amoxicillin M2 Metabolite

Structure for Amoxicillin M2 Metabolite

Collision Cross Sections (CCS)