Spectrum MoNA016898 for MEGLUTOL

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

Mass Spectral Metadata

NameValue
C6H10O5
-1
1.151367
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
2.17930892553641
0.8770184287294405
185.0408
[M+Na]+
9.692024677715835 ppm
-0.0017934199999842804 Da