Spectrum VF-NPL-QEHF010500 for methyl dichloroasterrate

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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/C18H16Cl2O8/c1-7-12(19)14(22)11(18(24)27-4)16(13(7)20)28-15-9(17(23)26-3)5-8(21)6-10(15)25-2/h5-6,21-22H,1-4H3
C18H16Cl2O8
430.022222832
O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C
UWTOESDPWKUNBD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_78_p18_D04_POS_QEHF_194.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.666878955761347
0.7650221230180028
468.9853820800781
[M+K]+
288.155573895491 ppm
-0.13514075192188102 Da