Spectrum CCMSLIB00000078447 for Mestranol

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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
72-33-3
C21H26O2
310.193280072
C#CC1(O)CCC2C3CCC4=CC(OC)=CC=C4C3CCC21C
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18+,19-,20-,21+/m0/s1
IMSSROKUHAOUJS-HGJUEJDCSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
310.193
1
Plate7_1_20_GD2_01_15767.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.044689144562494
0.8821631044011825
311.201
[M+H]+
0.803570682522305 ppm
-2.500719999716239E-4 Da