Metabolite Amoxicillin M6 Metabolite

Name

Amoxicillin M6 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 321.4
Monoisotopic: 321.114712658

Chemical Formula

C₁₅H₁₉N₃O₃S

InChI Key

WJMDWZIISRREBK-JTNHKYCSSA-N

InChI

InChI=1S/C15H19N3O3S/c1-15(2)7-18-13(21)11(14(18)22-15)17-12(20)10(16)8-3-5-9(19)6-4-8/h3-6,10-11,14,19H,7,16H2,1-2H3,(H,17,20)/t10-,11-,14-/m1/s1

IUPAC Name

(2R)-2-amino-N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-hydroxyphenyl)acetamide

SMILES

[H]C1N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)[C@@]2([H])SC1(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0309000000-4629e9253929a3ae7856
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dr-2297000000-a4ed2c62f64a916ec936
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0avi-2901000000-73985becec4f1418c00b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-2924000000-c29204f826188b9d81e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-044j-0900000000-850dc6c0157fb7b6b165
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-6900000000-52e98d2fee8ba56a8075

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.24617	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.64175	predicted	DeepCCS 1.0 (2019)
[M+Na]+	191.55428	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties