Spectrum CCMSLIB00000079633 for "MLS000876786-01!(4R,4aS,8aS)-4-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one"

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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
C15H24O3
252.17254462799997
O=C1C=C(C)C(O)(CO)C2(C)CCCC(C)(C)C12
InChI=1S/C15H24O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,12,16,18H,5-7,9H2,1-4H3/t12-,14-,15+/m0/s1
CKASNEFFHUIZEG-AEGPPILISA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Natural Product Library
qTof
252.173
1
p1-A09_GA9_01_17881.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY
vphelan, Dorrestein, VVP/LMS
positive
5.091814152350612
0.826998786949142
253.18
[M+H]+
2.0326566077974495 ppm
-5.146279999621584E-4 Da