Spectrum VF-NPL-QEHF001729 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
35HCD
MX_C1_507_p22_C05_NEG_QEHF_04.raw
9
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.4252957688746473
0.579498158226802
363.2540588378906
[M-H]-
0.06825556046989653 ppm
-2.4794109378944995E-5 Da