Spectrum FiehnHILIC001925 for Ethynylestradiol

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
BFPYWIDHMRZLRN-SLHNCBLASA-N
C20H24O2
296.177630008
C#CC1(O)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

Mass Spectral Metadata

NameValue
M + 0
15 eV
positive
35 eV
65
0.9890333
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.9978476052548535
0.7789033336829976
297.1844
[M+H]+
4.037923928752909 ppm
-0.001200008000012076 Da