Metabolite Desacetyl-cefotaxime

Name

Desacetyl-cefotaxime

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

6E65O1Y1P8

CAS number

Not Available

Weight

Average: 413.429
Monoisotopic: 413.046374617

Chemical Formula

C₁₄H₁₅N₅O₆S₂

InChI Key

FHYWAOQGXIZAAF-GHXIOONMSA-N

InChI

InChI=1S/C14H15N5O6S2/c1-25-18-7(6-4-27-14(15)16-6)10(21)17-8-11(22)19-9(13(23)24)5(2-20)3-26-12(8)19/h4,8,12,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1

IUPAC Name

(6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

[H][C@]12SCC(CO)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O

Reactions

Cefotaxime

Desacetyl-cefotaxime

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a59-4519000000-9db5e6fce696982913ed
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0156900000-233538e367697f1f2412
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1290000000-0dab55bfba640206343d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01sl-1589100000-e1073d4b58e4f503bb3d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fu-0593000000-c69517838b2edccfa63a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01z0-0549000000-f7859b593600e720034c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-1900000000-31838e6a3c5d134d822e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.2505539	predicted	DarkChem Lite v0.1.0
[M-H]-	189.2972	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.0384539	predicted	DarkChem Lite v0.1.0
[M+H]+	191.69276	predicted	DeepCCS 1.0 (2019)
[M+Na]+	207.7703539	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.60527	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0041868
ChemSpider: 7850687
ZINC: ZINC000026249456

Predicted Properties

Property	Value	Source
Water Solubility	0.165 mg/mL	ALOGPS
logP	0.06	ALOGPS
logP	-2.2	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.74	Chemaxon
pKa (Strongest Basic)	9.84	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	167.9 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	109.27 m³·mol^-1	Chemaxon
Polarizability	39.03 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Desacetyl-cefotaxime

Structure for Desacetyl-cefotaxime

Collision Cross Sections (CCS)