Spectrum VF-NPL-LTQ000093 for Progesterone

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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/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
C21H30O2
314.2245802
O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1
RJKFOVLPORLFTN-LEKSSAKUSA-N

Mass Spectral Metadata

NameValue
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
35
120_17_iTree_POS_06252014_18.raw
positive
Linear Ion Trap
3.50 kV
275 C
ESI Ion Max
1.0508187020995554
0.9564964027241163
315.2821512667932
M+H
157.32278720483916 ppm
0.04960106679322962 Da