Spectrum CCMSLIB00005463826 for isosarcophine

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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
132160-45-3
InChI=1S/C20H28O3/c1-13-6-5-7-14(2)12-17-16(15(3)19(21)22-17)10-11-20(4)18(23-20)9-8-13/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18+,20+/m0/s1
C20H28O3
316.20384475599997
O=C1OC2C=C(C)CCC=C(C)CCC3OC3(C)CCC2=C1C
SFVXZSDFKHJFIY-CFCZUDOTSA-N

Mass Spectral Metadata

NameValue
ESI
Isolated
qTof
316.204
1
Standard_10_dx50ugml_GB5_01_47888.mzXML
MS2
GNPS-LIBRARY
M Caraballo, mpanitchpakdi, Maloney
positive
4.619585387362441
0.7598085766943712
633.42
[2M+H]+
6.8524643996484 ppm
0.004340488000025289 Da