Spectrum CCMSLIB00005722936 for NCGC00180733-02!(E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one [IIN-based on: CCMSLIB00000848139]

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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
InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
C21H29NO3
343.21474378799996
O=C(N1CCCCC1)CCCCCCC=CC2=CC=C3OCOC3=C2
FAXXHNWVMKTOFF-UXBLZVDNSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
343.215
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
0.24331728955559273
0.13579796492462312
709.419
[2M+Na]+
0.3630802106614427 ppm
-2.5757599996723E-4 Da