Spectrum VF-NPL-QEHF000269 for Trehalose

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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/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
C12H22O11
342.116211524
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
HDTRYLNUVZCQOY-LIZSDCNHSA-N

Mass Spectral Metadata

NameValue
45HCD
120_26_POS_QEHF_99.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.4876695103402544
0.6505277837024488
360.1499938964844
[M+NH4]+
13.321192827846875 ppm
-0.004797627515642944 Da