Spectrum CCMSLIB00000078531 for Ethisterone

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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
434-03-7
C21H28O2
312.208930136
O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C#C)C2(C)CC1
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17-,18+,19+,20+,21-/m1/s1
CHNXZKVNWQUJIB-QMFSVNIWSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
312.209
1
Plate8_61_80_GD1_01_15765.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
3.9483190364695817
0.5616407184008916
313.216
[M+H]+
2.873850633378519 ppm
-9.001359999842862E-4 Da