Spectrum CCMSLIB00000851821 for NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)-

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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/C15H26O2/c1-10(2)15(17)8-7-14(4)6-5-11(3)9-12(16)13(14)15/h5,10,12-13,16-17H,6-9H2,1-4H3/t12-,13+,14-,15+/m0/s1
C15H26O2
238.193280072
OC1CC(=CCC2(C)CCC(O)(C(C)C)C12)C
SUAPQGLGNKUSLY-LJISPDSOSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
238.193
1
positive
E8_GE8_01_8082.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.644463742717666
0.7040877739264054
221.189
[M-H2O+H]+
13.969627784421977 ppm
0.0030899280000085128 Da