Metabolite 4-Hydroxybufuralol

Name

4-Hydroxybufuralol

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

VWEQAYFMBKZBLK-UHFFFAOYSA-N

InChI

InChI=1S/C16H23NO3/c1-5-10-6-7-12(18)11-8-14(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-4-ol

SMILES

CCC1=C2OC(=CC2=C(O)C=C1)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-0190000000-d4933b15ca3cac53eb39
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-114j-3930000000-98fde38fb59fb85331a3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1090000000-9015b09156acf2a60061
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0920000000-1dba2fdc44340e45607d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9300000000-c29faf3786042d8c57af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0017-1910000000-82e14d9acca55f736cb6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.75075	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.10873	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.20189	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties