Spectrum VF-NPL-QEHF006424 for (3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1
C15H20O3
248.14124449999997
O=C1OC2CC(C)C3CCC(=O)C3(C)CC2C1=C
DCKYPAZZUYXYTC-SCGWIAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C2_448_p13_E10_NEG_QEHF_310.raw
8
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.48156774826028
0.46662500115317496
247.1339569091797
[M-H]-
0.046900961882605605 ppm
-1.1590820292894932E-5 Da