Spectrum CCMSLIB00000851336 for NCGC00163645-02_C20H28O4_3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]vinyl}-2(5H)-furanone

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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
42895-58-9
n/a
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1
C20H28O4
332.198759376
O=C1OCC=C1C=CC2C(=C)CCC3C(C)(CO)C(O)CCC23C
XMJAJFVLHDIEHF-CRBRZBHVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
332.199
1
negative
C6_GC6_01_8216.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
0.351773905563211
0.21856941659289678
331.191
[M-H]-
1.4595082596863627 ppm
-4.833760000337861E-4 Da