Spectrum VF-NPL-LTQ001029 for (4R,4aS,8aS)-4-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one

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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/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
C15H24O3
252.172544628
O=C1C=C(C)C(O)(CO)C2(C)CCCC(C)(C)C12
CKASNEFFHUIZEG-AEGPPILISA-N

Mass Spectral Metadata

NameValue
35
MX_C1_415_p15_E05_01_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
250.93610292322495
M-H
913.2432603576794 ppm
-0.22916570477505616 Da