Spectrum FFF00166 for Ethinyl estradiol

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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
Non-Natural Product; Steroid hormone
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
BFPYWIDHMRZLRN-UHFFFAOYSA-N
C20H24O2
296.177630008
C#CC1(O)CCC2C3CCC4=CC(O)=CC=C4C3CCC21C

Mass Spectral Metadata

NameValue
FFF00166
2016.01.19 (Created 2011.04.04, modified 2011.06.20)
Atsushi Yamamoto, PFOS.jp
CC BY-SA
PFOS.jp
Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.
296.17763
API2000
LC-APPI-QQ
MS2
0.820867 min
positive
3.4912701588206954
0.6240304319450273
279.4
[M-H2O+H]+
822.26196134561 ppm
0.22973999199996342 Da