Spectrum MoNA036731 for ESTRIOL

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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
PROQIPRRNZUXQM-ZXXIGWHRSA-N
C18H24O3
288.17254462799997
OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)C(O)CC34
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C18H24O3
positive
40 eV
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
2.8621318163998954
0.7868217248262186
289.1798206
[M+H]+
2.3999876564735194 ppm
-6.940279999412269E-4 Da