Spectrum CCMSLIB00005722933 for NCGC00385164-01!5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one [IIN-based: Match]

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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
InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3
C28H32O13
576.184291084
O=C1OCC2C(OC3OC(CO)C(O)C(O)C3O)C4=CC=5OCOC5C=C4C(C6=CC(OC)=C(OC)C(OC)=C6)C12
NXVJTGLCCSFGAT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
576.184
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.363374483119013
0.7889137837792229
594.218
[M+NH4]+
8.197469615721728 ppm
-0.004871084000114934 Da