Metabolite Hydroxyzileuton

Name

Hydroxyzileuton

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 252.29
Monoisotopic: 252.05686295

Chemical Formula

C₁₁H₁₂N₂O₃S

InChI Key

ZQQVPNNYZLDMMO-UHFFFAOYSA-N

InChI

InChI=1S/C11H12N2O3S/c1-6(13(16)11(12)15)9-4-7-2-3-8(14)5-10(7)17-9/h2-6,14,16H,1H3,(H2,12,15)

IUPAC Name

2-{1-[hydroxy(C-hydroxycarbonimidoyl)amino]ethyl}-1-benzothiophen-6-ol

SMILES

CC(N(O)C(O)=N)C1=CC2=C(S1)C=C(O)C=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-004l-3900000000-0bdea288f9e16d003d8c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-5950000000-d63944ad19294fe12ac6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9400000000-245a0aa8282ba087d5a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4m-7900000000-b3a438bbcc39049f1147
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-3f6e620825ee1c731067
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006w-1900000000-6121c12c2216e2a5a413
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-1900000000-ab8465a078110d17a6b1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	165.115567	predicted	DarkChem Lite v0.1.0
[M-H]-	148.51424	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.597367	predicted	DarkChem Lite v0.1.0
[M+H]+	150.87224	predicted	DeepCCS 1.0 (2019)
[M+Na]+	165.389967	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.96538	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties