Spectrum CCMSLIB00000085469 for MLS000028860-01!4-PREGNEN-20ALPHA-OL-3-ONE

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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
C21H32O2
316.240230264
O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(O)C)C2(C)CC1
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1
RWBRUCCWZPSBFC-RXRZZTMXSA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Pharmacologically Active Library
qTof
316.24
1
p4-B05_GB5_01_18341.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, vphelan, Dorrestein
positive
6.434149998927872
0.8605863395065777
317.253
[M+H]+
15.12904842505947 ppm
0.0047997359999953915 Da