Spectrum VF-NPL-LTQ001285 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
35
MX_C1_50_p4_A02_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.10809136244861371
0.15594287256754652
308.8990696498326
M-H
128664.5691451474 ppm
39.74436570583259 Da