Metabolite FUPA

Name

FUPA

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

0BXG1I9G0W

CAS number

Not Available

Weight

Average: 150.1084
Monoisotopic: 150.044070305

Chemical Formula

C₄H₇FN₂O₃

InChI Key

FKTHAKABFGARQH-UHFFFAOYSA-N

InChI

InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)

IUPAC Name

3-(carbamoylamino)-2-fluoropropanoic acid

SMILES

NC(=O)NCC(F)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-006x-9400000000-0d2f0903e4e704d78427
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4900000000-0333ed0010387b10247f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4900000000-e1d882cc5c36162328d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-9100000000-853edfbf4c7e7d420549
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-abfae181eb83a9466414
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-9000000000-6f759bd58a290b07d58a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-14b587fed3bad0f83b1a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	128.3095312	predicted	DarkChem Lite v0.1.0
[M-H]-	124.07448	predicted	DeepCCS 1.0 (2019)
[M+H]+	129.0030312	predicted	DarkChem Lite v0.1.0
[M+H]+	127.51802	predicted	DeepCCS 1.0 (2019)
[M+Na]+	128.8400312	predicted	DarkChem Lite v0.1.0
[M+Na]+	136.11977	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties