Spectrum CCMSLIB00000846973 for NCGC00180512-02!

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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
n/a
n/a
InChI=1S/C21H32O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-17,23-24H,6-10H2,1-5H3
C21H32O5
364.22497412399997
O=C1C2=C(OC(C)C1)OC3(C)CCC4C(C)(C)C(O)CC(O)C4(C)C3C2
IUVZTUKGYOYDHT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
364.225
1
positive
E3_GE3_01_2708.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.304018993716342
0.853486807945803
347.221
[M-H2O+H]+
9.780157306191825 ppm
0.0033958760000132315 Da