Spectrum VF-NPL-QEHF001750 for Estrone

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  • Originally submitted to the Vaniya/Fiehn Natural Products 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
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/t14-,15-,16+,18+/m1/s1
C18H22O2
270.161979944
O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C
DNXHEGUUPJUMQT-CBZIJGRNSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_50_p4_A02_NEG_QEHF_76.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.2363021565934575
0.42793925848771247
269.1546936035156
[M-H]-
0.038418369159481956 ppm
-1.0340484379867121E-5 Da