Spectrum VF-NPL-LTQ004358 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
35
MX_UC_1052_p14_D03_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.8449620431347937
0.4715822953059817
251.1205517905099
M-H
178.0692068860124 ppm
-0.0447168374901139 Da