Spectrum VF-NPL-QEHF019321 for [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate

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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/C18H16O4/c1-4-5-6-7-8-15-9-11-18(22-15)16(10-12-20-18)21-17(19)13-14(2)3/h8-13,16H,1-3H3/b15-8+
C18H16O4
296.104858992
O=C(OC1C=COC21OC(=CC#CC#CC)C=C2)C=C(C)C
VJOIIYDQDMELSU-OVCLIPMQSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_1677_p21_E11_8.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.379649438519057
0.7148266605519604
314.138671875
[M+NH4]+
15.17519944798589 ppm
-0.00476711700002852 Da