Spectrum FFF00277 for beta-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
Natural Product; Steroid hormone
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m0/s1
VOXZDWNPVJITMN-LESVLKBLSA-N
C18H24O2
272.177630008
OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34

Mass Spectral Metadata

NameValue
FFF00277
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.
272.17763
API2000
LC-APPI-QQ
MS2
0.820867 min
positive
0.41234841854564336
0.08285522993341535
255.0
[M-H2O+H]+
667.6863058822958 ppm
-0.17026000799998542 Da