Spectrum VF-NPL-QEHF008156 for [4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate

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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/C21H36O6/c1-5-6-7-8-17(25)27-15-11-14(12-22)21(26,13-23)20(4)16(24)9-10-19(2,3)18(15)20/h11,15-16,18,22-24,26H,5-10,12-13H2,1-4H3
C21H36O6
384.25118887199994
O=C(OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12)CCCCC
PBKUOHTZGOWWBK-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_600_p08_H05_POS_QEHF_356.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.4867051451847155
0.7376757087006952
402.2850036621094
[M+NH4]+
11.845358010400133 ppm
-0.004765209890592814 Da