Metabolite 1'2'-Ethenylbufuralol

Name

1'2'-Ethenylbufuralol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 259.349
Monoisotopic: 259.15722892

Chemical Formula

C₁₆H₂₁NO₂

InChI Key

FVNDVONSLMNGES-UHFFFAOYSA-N

InChI

InChI=1S/C16H21NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h5-9,13,17-18H,1,10H2,2-4H3

IUPAC Name

2-(tert-butylamino)-1-(7-ethenyl-1-benzofuran-2-yl)ethan-1-ol

SMILES

CC(C)(C)NCC(O)C1=CC2=CC=CC(C=C)=C2O1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0190000000-62702fb42311ab551e88
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-7e38b3dc1ac5fe831e75
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0btl-9710000000-1b3f92d7e64379fc2921
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-1930000000-91c8bd576ac4d57251e0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9400000000-efcda98e436a45c94e00
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gb9-2900000000-f815a71c11eeaee5ba7d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.26515	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.62315	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.71628	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties