Spectrum VF-NPL-QTOF007154 for Cortisone

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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
MFYSYFVPBJMHGN-ZPOLXVRWSA-N
C21H28O5
360.193673996
O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

Mass Spectral Metadata

NameValue
negative
20 V
120_69
3.4595 minutes
1.8280474517728496
0.6324610136321853
359.1864
[M-H]-
0.005579275856469793 ppm
2.0040000094923016E-6 Da
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero