Spectrum VF-NPL-QTOF008933 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
UWTOESDPWKUNBD-UHFFFAOYSA-N
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
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

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C2_78
5.54 minutes
2.4855417362496546
0.7307843260290225
431.0295
[M+H]+
1.6073888214774408 ppm
-6.928320000270105E-4 Da