Spectrum CCMSLIB00000077031 for 6ALPHA-METHYL-11BETA-HYDROXYPROGESTERONE

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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
C22H32O3
344.23514488399996
O=C1C=C2C(C)CC3C4CCC(C(=O)C)C4(C)CC(O)C3C2(C)CC1
InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
GZENKSODFLBBHQ-ILSZZQPISA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
344.235
1
NCP003017_A2_B11_BA6_01_15701.mzXML
MS2
GNPS-NIH-CLINICALCOLLECTION2
negarg, Garg_Neha, Dorrestein
positive
3.7996082700446947
0.6499013187745525
345.244
[M+H]+
2.5637404272431534 ppm
8.851160000631353E-4 Da