Spectrum VF-NPL-QEHF010502 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
45HCD
MX_C2_78_p18_D04_POS_QEHF_196.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.379163099456727
0.4361178836492244
448.0560302734375
[M+NH4]+
10.651700323335016 ppm
-0.004772558562535778 Da