Spectrum MoNA016730 for INOSITOL

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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
CDAISMWEOUEBRE-UHFFFAOYSA-N
C6H12O6
180.06338810399998
OC1C(O)C(O)C(O)C(O)C1O
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H

Mass Spectral Metadata

NameValue
C6H12O6
-1
0.63915
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
2.3900003330069772
0.8620104070380343
181.0718
[M+H]+
2.440446276075682 ppm
4.4189600001232066E-4 Da