Spectrum VF-NPL-QEHF001757 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
45HCD
MX_C1_50_p4_A02_POS_QEHF_74.raw
21
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.525680728317672
0.5689845104070285
309.1251220703125
[M+K]+
437.2270774445416 ppm
-0.13515787368748988 Da