Spectrum CCMSLIB00005463902 for CORTISONE

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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
53-06-5
222786.0
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
360.193673996
O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
360.194
1
MSV000084494/peak/mzXML/GNPS00002_G2_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
0.7565759416561217
0.22468353832136
743.377
[2M+Na]+
0.15872430814251118 ppm
-1.1799200001405552E-4 Da