Spectrum CCMSLIB00000851960 for NCGC00380381-01_C24H27NO9_

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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/C24H27NO9/c26-14-7-5-13(6-8-14)9-10-32-24-22(30)21(29)20(28)18(34-24)12-33-19(27)11-16-15-3-1-2-4-17(15)25-23(16)31/h1-8,16,18,20-22,24,26,28-30H,9-12H2,(H,25,31)/t16?,18-,20-,21+,22-,24-/m1/s1
C24H27NO9
473.16858144400004
O=C(OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O)CC3C(O)=NC=4C=CC=CC43
YOTVUKXKJYRTAR-NAJYVHOLSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
473.169
1
positive
E6_GE6_01_7913.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.26594349754408
0.2412688564287112
496.158
[M+Na]+
0.708330814066952 ppm
-3.5144400004583076E-4 Da