Spectrum VF-NPL-QEHF021191 for Meglutol

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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/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
C6H10O5
162.05282341999998
O=C(O)CC(O)(C)CC(=O)O
NPOAOTPXWNWTSH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1995_p25_C11_2.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.7822421815649148
0.6650709638381823
163.0601043701172
[M+H]+
4.225741700926792 ppm
-6.890498827942793E-4 Da