Spectrum VF-NPL-QEHF022874 for (1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-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/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m1/s1
C16H24O4
280.167459248
O=C1OC(C)CCCC=CC2CC(O)CC2C(O)C=C1
KQNZDYYTLMIZCT-SWGFJCPHSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_566_p8_F02_POS_QEHF_222.raw
5
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.774518273609546
0.6935370407736791
303.1566772460938
[M+Na]+
1.8208469337672821 ppm
-5.520019062146275E-4 Da