Spectrum VF-NPL-LTQ001275 for [12-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate

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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/C22H36O4/c1-18(2)8-5-12-22(17-26-20(4)25)13-7-11-21(16-24)10-6-9-19(3)14-15-23/h8,10,13-14,23-24H,5-7,9,11-12,15-17H2,1-4H3
C22H36O4
364.261359632
O=C(OCC(=CCCC(=CCCC(=CCO)C)CO)CCC=C(C)C)C
GFDOSVZSTRYXMK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_507_p22_C05_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.5870837541327076
0.8635897730151691
365.1810407136616
M-H
5276.71720825326 ppm
1.9269570816616124 Da