Spectrum CCMSLIB00000084826 for MLS001076098-01!

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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)CC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1
InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
FRQMUZJSZHZSGN-HBNHAYAOSA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Pharmacologically Active Library
qTof
344.235
1
p3-B03_GB3_01_18236.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, vphelan, Dorrestein
positive
6.27344422746708
0.8947728936508896
345.246
[M+H]+
8.356696384652803 ppm
0.0028851160000158416 Da