Spectrum VF-NPL-QEHF018813 for methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0¹,¹⁰.0⁴,¹⁴]tetradeca-2,5-diene-5-carboxylate

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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/C15H16O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h4-8,10-11,14H,3H2,1-2H3/t7-,8+,10+,11?,14+,15-/m0/s1
C15H16O6
292.09468823199995
O=C(OC)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC
LEYGRBGYJYVHJL-ZKQFBGJWSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_UC_1593_p20_A11_8.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.7441385351366603
0.6423354721006488
310.1285095214844
[M+NH4]+
15.344318143936885 ppm
-0.0047587105156026155 Da