Metabolite 4-hydroxytegafur

Name

4-hydroxytegafur

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 216.168
Monoisotopic: 216.054634941

Chemical Formula

C₈H₉FN₂O₄

InChI Key

PYMAPGFRXCXQCU-UHFFFAOYSA-N

InChI

InChI=1S/C8H9FN2O4/c9-5-2-11(8(14)10-7(5)13)6-1-4(12)3-15-6/h2,4,6,12H,1,3H2,(H,10,13,14)

IUPAC Name

5-fluoro-1-(4-hydroxyoxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

SMILES

OC1COC(C1)N1C=C(F)C(=O)NC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9230000000-0bf7d82b0741a34140d1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016r-0950000000-49f64748249b5d5103ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-9100000000-2349ba4fae2168793e75
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9500000000-98168083bbcc5e4fcb19
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0910-6900000000-024099f7fdc6ef0a3ebd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9800000000-6061cfca445f73ba2773

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	139.96236	predicted	DeepCCS 1.0 (2019)
[M+H]+	143.50922	predicted	DeepCCS 1.0 (2019)
[M+Na]+	152.79364	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties