Spectrum VF-NPL-LTQ004885 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
35
MX_UC_1677_p21_E11_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.0129987657922435
0.7627718970719418
335.1163457753707
M+H
113403.94839720691 ppm
38.003516783370685 Da