Metabolite 6-Hydroxubufuralol

Name

6-Hydroxubufuralol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 277.364
Monoisotopic: 277.167793605

Chemical Formula

C₁₆H₂₃NO₃

InChI Key

JSCCUEPMAIGYSD-UHFFFAOYSA-N

InChI

InChI=1S/C16H23NO3/c1-5-11-12(18)7-6-10-8-14(20-15(10)11)13(19)9-17-16(2,3)4/h6-8,13,17-19H,5,9H2,1-4H3

IUPAC Name

2-[2-(tert-butylamino)-1-hydroxyethyl]-7-ethyl-1-benzofuran-6-ol

SMILES

CCC1=C2OC(=CC2=CC=C1O)C(O)CNC(C)(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-18c23779c535e5ef34d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-515d9fced68bb01da807
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-116r-3790000000-59766b2042acebded7ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1930000000-e6f3d2b47949537edcb1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8900000000-991cc9072abf8af4c525
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00l7-1910000000-bac02a6580630e50adc2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.97	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.32799	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.42114	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties