Spectrum VF-NPL-LTQ005554 for (1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one

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/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m1/s1
C16H24O4
280.167459248
O=C1OC(C)CCCC=CC2CC(O)CC2C(O)C=C1
KQNZDYYTLMIZCT-SWGFJCPHSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_566_p08_F02_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6107486038481621
0.34086528595899723
279.16923828125
M-H
32.43564121078513 ppm
0.009055033249978806 Da