Spectrum MoNA032227 for RAFFINOSE

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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
MUPFEKGTMRGPLJ-BQCSWRFHSA-N
C18H32O16
504.169034944
OCC1OC(OCC2OC(OC3(OC(CO)C(O)C3O)CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C18H32O16
positive
40 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
2.884410833793109
0.8656163884855465
505.1763109
[M+H]+
1.3738648963228617 ppm
-6.940439999993941E-4 Da