Spectrum CCMSLIB00000081558 for 17-hydroxy-3-oxo-, (17??)-19-Norpregna-5(10),9(11)-diene-21-nitrile

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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
106111-42-6
InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h6,17-18,23H,2-5,7-10,12H2,1H3/t17-,18+,19+,20-/m1/s1
C20H25NO2
311.18852904000005
N#CCC1(O)CCC2C3C(=CCC21C)C4=C(CC(=O)CC4)CC3
WUQMVSOZWZOUJR-FUMNGEBKSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
qTof
311.189
1
gnps_17_hydroxy_3_oxo_17a_19_Norpregna_5_10_9_11_diene_21_nitrile_pos_MplusH.mgf
MS2
GNPS-LIBRARY
rsilva, Norberto Lopes
positive
3.416494874678807
0.8733319998216353
312.19
[M+H]+
20.817579038569725 ppm
-0.006499040000051082 Da