Spectrum CCMSLIB00000849464 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
negative
E5_RE5_01_8281.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.442904540458633
0.35845427960485
505.193
[M+FA-H]-