Spectrum CCMSLIB00000085174 for MLS001148097-01!PREDNISOLONE ACETATE

Rating: (*)★(*)★(*)★(*)☆( )☆

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
C23H30O6
402.20423868
O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C32)C
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
LRJOMUJRLNCICJ-JZYPGELDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Pharmacologically Active Library
qTof
402.204
1
p3-F08_GF8_01_18289.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, vphelan, Dorrestein
positive
6.409627287621972
0.901406441334022
403.213
[M+H]+
1.9625359301880485 ppm
7.913200000189136E-4 Da