Spectrum VF-NPL-LTQ007122 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
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
C21H28O5
360.19367399600003
O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

Mass Spectral Metadata

NameValue
35
NP_C3_51_p1_E09_iTree_POS_188.RAW
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.539344679816073
0.8098706312119864
361.3115734231883
M-H
5881.836020511662 ppm
2.1251754271882533 Da