Metabolite fluvoxamino acid

Name

fluvoxamino acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

B92JLW9803

CAS number

Not Available

Weight

Average: 318.2916
Monoisotopic: 318.119127035

Chemical Formula

C₁₄H₁₇F₃N₂O₃

InChI Key

KUIZEDQDELAFQK-XDHOZWIPSA-N

InChI

InChI=1S/C14H17F3N2O3/c15-14(16,17)11-6-4-10(5-7-11)12(19-22-9-8-18)2-1-3-13(20)21/h4-7H,1-3,8-9,18H2,(H,20,21)/b19-12+

IUPAC Name

(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid

SMILES

NCCO\N=C(/CCCC(O)=O)C1=CC=C(C=C1)C(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001l-9170000000-643318e91922ee4def4b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uyl-1095000000-33f487d4bee574242a95
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0290000000-2153fd7ff13ce4d3da23
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ka-0970000000-9edc8728b2d30383557d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ng-1190000000-07038eae92aac1b7e3c9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-3940000000-3a53f0bda97b3bb33f9f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ot-1590000000-9a94ea70956fb9cddb2a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.4552864	predicted	DarkChem Lite v0.1.0
[M-H]-	170.51045	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.2807864	predicted	DarkChem Lite v0.1.0
[M+H]+	172.86845	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.6953864	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.73247	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties