Spectrum FiehnHILIC001795 for Betaxolol

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
NWIUTZDMDHAVTP-UHFFFAOYSA-N
C18H29NO3
307.214743788
OC(COC1=CC=C(C=C1)CCOCC2CC2)CNC(C)C
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3

Mass Spectral Metadata

NameValue
M + 0
15 eV
positive
295
3.230083
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.8116776774094583
0.5872966113515576
308.2231
[M+H]+
1.25302743359174 ppm
3.862119999666902E-4 Da