Spectrum VF-NPL-QEHF018233 for [3-(13-methyltetradecyl)-5-sulfooxyphenyl] hydrogen sulfate

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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/C21H36O8S2/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-15-20(28-30(22,23)24)17-21(16-19)29-31(25,26)27/h15-18H,3-14H2,1-2H3,(H,22,23,24)(H,25,26,27)
C21H36O8S2
480.185160112
O=S(=O)(O)OC=1C=C(OS(=O)(=O)O)C=C(C1)CCCCCCCCCCCCC(C)C
NGWLEVXPPLCHNC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1533_p20_E03_9.raw
9
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.039635792038945
0.5834809236187393
479.1778869628906
[M-H]-
0.00594954543473663 ppm
2.850890609806811E-6 Da