Spectrum VF-NPL-QEHF023959 for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

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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/C16H28O7/c1-9(2)16(5-3-10(7-17)4-6-16)23-15-14(21)13(20)12(19)11(8-18)22-15/h3,9,11-15,17-21H,4-8H2,1-2H3/t11-,12-,13+,14-,15+,16?/m1/s1
C16H28O7
332.183503236
OCC1=CCC(OC2OC(CO)C(O)C(O)C2O)(CC1)C(C)C
WBDMFFSFFQSHFV-MUGRSDNVSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_733_p10_E03_POS_QEHF_838.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.3152624460843563
0.5738078826167876
333.1907653808594
[M+H]+
2.124474067565381 ppm
-7.078551406038969E-4 Da