Spectrum FFF00232 for Estrone

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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
DNXHEGUUPJUMQT-UHFFFAOYSA-N
Natural Product; Steroid hormone
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
C18H22O2
270.161979944
O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C

Mass Spectral Metadata

NameValue
FFF00232
2016.01.19 (Created 2011.04.05, 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.
270.16198
API2000
LC-APPI-QQ
MS2
0.820867 min
positive
3.5260517378417267
0.6367778370981849
271.1
[M+H]+
258.02266322380177 ppm
-0.06994994399997267 Da