Metabolite Amoxicillin M7 Metabolite

Name

Amoxicillin M7 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 541.53
Monoisotopic: 541.136629875

Chemical Formula

C₂₂H₂₇N₃O₁₁S

InChI Key

COKPHHPOOMWYSM-AIVLFIRASA-N

InChI

InChI=1S/C22H27N3O11S/c1-22(2)15(20(33)34)25-17(30)10(18(25)37-22)24-16(29)9(23)7-3-5-8(6-4-7)35-21-13(28)11(26)12(27)14(36-21)19(31)32/h3-6,9-15,18,21,26-28H,23H2,1-2H3,(H,24,29)(H,31,32)(H,33,34)/t9-,10-,11+,12+,13-,14+,15+,18-,21?/m1/s1

IUPAC Name

(2S,5R,6R)-6-[(2R)-2-amino-2-(4-{[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)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(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C(O)=O

Reactions

Amoxicillin

Amoxicillin M7 Metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0914010000-471a250da547f963d036
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dj-0006900000-6367b7a373b08c1b360b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0529020000-2fe8d448ec2ff1b995de
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ot-2209730000-7d883b9eabaf61c234d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0flc-0903510000-5cce8afed9b68fefb434
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-0902520000-72f4319b0ef79a187360

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	219.09135	predicted	DeepCCS 1.0 (2019)
[M+H]+	220.96547	predicted	DeepCCS 1.0 (2019)
[M+Na]+	227.02774	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	10.5 mg/mL	ALOGPS
logP	0.38	ALOGPS
logP	-4.5	Chemaxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	2.74	Chemaxon
pKa (Strongest Basic)	7.21	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	229.18 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	121.52 m³·mol^-1	Chemaxon
Polarizability	51.31 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Amoxicillin M7 Metabolite

Structure for Amoxicillin M7 Metabolite

Collision Cross Sections (CCS)