Metabolite dihydrotegafur

Name

dihydrotegafur

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 232.167
Monoisotopic: 232.049549561

Chemical Formula

C₈H₉FN₂O₅

InChI Key

DXLBHTLMVGZLFO-UHFFFAOYSA-N

InChI

InChI=1S/C8H9FN2O5/c9-3-1-11(8(15)10-6(3)14)7-5(13)4(12)2-16-7/h1,4-5,7,12-13H,2H2,(H,10,14,15)

IUPAC Name

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

SMILES

OC1COC(C1O)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	splash10-001i-0930000000-dc3bd62d7e7e8ade0597
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-005c-3950000000-9a5457f5197ff36f824a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01p9-9300000000-1c7b4a3080534828c4ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-c352758fc7a1450667b9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-9700000000-8f46e5ada391a517cfdf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-4c5e06f8c1c15169bba3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.84866	predicted	DeepCCS 1.0 (2019)
[M+H]+	145.54218	predicted	DeepCCS 1.0 (2019)
[M+Na]+	154.5689	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties