Spectrum VF-NPL-LTQ004784 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
35
MX_UC_1593_p20_A11_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.157050002679488
0.5946060784159045
291.06625100840694
M-H
72.70242949745099 ppm
-0.02116122359302608 Da