Spectrum CCMSLIB00000850750 for NCGC00380875-01_C21H32O11_4-(4-Hydroxyphenyl)-2-butanyl 6-O-[(4xi)-alpha-L-threo-pentofuranosyl]-beta-D-glucopyranoside

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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
n/a
n/a
InChI=1S/C21H32O11/c1-10(2-3-11-4-6-12(23)7-5-11)30-21-19(28)17(26)16(25)14(32-21)9-29-20-18(27)15(24)13(8-22)31-20/h4-7,10,13-28H,2-3,8-9H2,1H3/t10?,13?,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1
C21H32O11
460.194461844
OC1=CC=C(C=C1)CCC(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C
DJDISCKFJXDADJ-COUYJTLKSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
460.194
1
positive
E5_RE5_01_7966.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.221569503309304
0.24129315012165165
483.184
[M+Na]+
0.47982549087716864 ppm
-2.3184399998399385E-4 Da