Spectrum VF-NPL-QEHF016331 for 3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-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/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3
C15H24O3
252.172544628
O=C1C(=C(C)C)CC2C(CCC2(O)C)C(O)(C)C1
TXIKNNOOLCGADE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1052_p14_D03_POS_QEHF_242.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.286740624672348
0.5886527800695375
275.1617431640625
[M+Na]+
2.0768291802445447 ppm
-5.714639374900798E-4 Da