Spectrum CCMSLIB00000849850 for NCGC00381133-01_C17H28O12_

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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/C17H28O12/c1-3-6(2)15(25)26-5-8-10(20)12(22)14(24)17(28-8)29-16-13(23)11(21)9(19)7(4-18)27-16/h3,7-14,16-24H,4-5H2,1-2H3/b6-3+
C17H28O12
424.15807633599997
O=C(OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(=CC)C
ZMIQCOSRPMWYLS-ZZXKWVIFSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
424.158
1
positive
A7_RA7_01_7942.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.5173866334150325
0.5761338087588568
425.165
[M+H]+
2.461011607128664 ppm
-0.0010463359999448585 Da