Metabolite 5'-hydroxytegafur

Name

5'-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

FIZJAXZTOBDXAI-UHFFFAOYSA-N

InChI

InChI=1S/C8H9FN2O4/c9-4-3-11(8(14)10-7(4)13)5-1-2-6(12)15-5/h3,5-6,12H,1-2H2,(H,10,13,14)

IUPAC Name

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

SMILES

OC1CCC(O1)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-6980000000-c4d56727015f67804007
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-0950000000-e2f7a315f8e8c7a17c45
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9400000000-0ac57afe866abda6b2d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0670-9000000000-5280ffa648817508a3f1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02t9-5900000000-7be391141a1d75b28798
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-5900000000-2a91b16ad9ab3156f158

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	140.85905	predicted	DeepCCS 1.0 (2019)
[M+H]+	144.19734	predicted	DeepCCS 1.0 (2019)
[M+Na]+	153.5317	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties