Metabolite Desacetylcephapirin

Name

Desacetylcephapirin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XX90DN99PA

CAS number

Not Available

Weight

Average: 381.427
Monoisotopic: 381.045311985

Chemical Formula

C₁₅H₁₅N₃O₅S₂

InChI Key

IOFHZPVEQXTSQW-UHFFFAOYSA-N

InChI

InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)

IUPAC Name

3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0bti-9467000000-50778180e3c7f9d3f8a1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-3ad6fbfb7acd3a73dbbe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kdi-0935000000-b4f96baf6e1745c7677e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-0719000000-b03055a2fa1008b6fb5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0936000000-5e72dbe3a47d55e25577
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03e9-2911000000-61dae429c1289f165422
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ikc-7932000000-e90caa2f9a1772b3269e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.372537	predicted	DarkChem Lite v0.1.0
[M-H]-	175.28741	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.020337	predicted	DarkChem Lite v0.1.0
[M+H]+	177.6454	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.883037	predicted	DarkChem Lite v0.1.0
[M+Na]+	184.77641	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties