Spectrum VF-NPL-LTQ003030 for (1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol

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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/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1
C6H12O6
180.06338810399998
OC1C(O)C(O)C(O)C(O)C1O
CDAISMWEOUEBRE-LKPKBOIGSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_848_p17_D10_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.9872086899314474
0.8985960744424939
179.04814849028716
M-H
44.47749825943513 ppm
-0.00796361371283183 Da