Spectrum VF-NPL-QEHF010151 for methyl (1S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-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/C21H32O2/c1-14-12-21-11-8-16-19(2,17(21)7-6-15(14)13-21)9-5-10-20(16,3)18(22)23-4/h15-17H,1,5-13H2,2-4H3/t15-,16?,17?,19-,20-,21-/m1/s1
C21H32O2
316.240230264
O=C(OC)C1(C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4
DWTRNJFPDXIFSY-LRCSWYQSSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_769_p21_F11_POS_QEHF_912.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.711653809511842
0.8099645476848073
339.2294311523438
[M+Na]+
1.6776600257575738 ppm
-5.691116562047682E-4 Da