Spectrum CCMSLIB00000085114 for MLS001076270-01!21-HYDROXYPROGESTERONE64-85-7

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
C21H30O3
330.21949481999997
O=C1C=C2CCC3C(CCC4(C)C(C(=O)CO)CCC34)C2(C)CC1
InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
ZESRJSPZRDMNHY-YFWFAHHUSA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Pharmacologically Active Library
qTof
330.219
1
p3-F02_GF2_01_18283.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, vphelan, Dorrestein
positive
6.019299618443198
0.9051198565452303
331.229
[M+H]+
4.634799489232387 ppm
0.0015351800000189542 Da