Spectrum CCMSLIB00000847190 for NCGC00380313-01!

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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/C17H16O7/c1-8-17-15(21)13-10(4-3-5-11(13)18)14(20)16(17,24-17)7-9(23-8)6-12(19)22-2/h3-5,8-9,18H,6-7H2,1-2H3
C17H16O7
332.089602852
O=C(OC)CC1OC(C)C23OC3(C(=O)C=4C=CC=C(O)C4C2=O)C1
IHXLRPOTFALLKF-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
332.09
1
positive
G2_GG2_01_2822.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.085856295416168
0.8490647892270872
350.124
[M+NH4]+
11.94677314318744 ppm
-0.00418285199998536 Da