Spectrum VF-NPL-LTQ001422 for (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.0⁵,⁹]nonadeca-3,12,16(19)-triene-7,17-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/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+
C20H24O4
328.167459248
O=C1OC2C=C1CCC=C(C)CCC3C(=C)C(=O)OC3C=C(C)C2
KTYZKXFERQUCPX-SPUCVAIDSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_586_p08_D08_POS_iTree_08.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.0396614409387923
0.7499572025229349
367.1409012858073
M-H
108897.47750192392 ppm
39.980718037807264 Da