Spectrum CCMSLIB00000856160 for NCGC00385897-01_C13H22O4_6-Oxabicyclo[3.2.1]octane-3,8-diol, 8-[(1E)-3-hydroxy-1-buten-1-yl]-1,5-dimethyl-

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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/C13H22O4/c1-9(14)4-5-13(16)11(2)6-10(15)7-12(13,3)17-8-11/h4-5,9-10,14-16H,6-8H2,1-3H3/b5-4+
C13H22O4
242.151809184
OC(C=CC1(O)C2(OCC1(C)CC(O)C2)C)C
KCLMUIFNZXEZFL-SNAWJCMRSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
242.152
1
positive
G11_GG11_01_8195.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.019130529776834
0.9046693737000497
225.148
[M-H2O+H]+
15.81544584008651 ppm
0.003560816000003797 Da