Spectrum CCMSLIB00000849306 for NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid

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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/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
C19H24O8S
412.119188728
O=C(O)C(O)CSC1CC(=O)C=2C(O)=CC(O)=CC2CC(=O)OC(C)CCC1
XQMZRINLFAOTEN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
412.119
1
positive
E8_GE8_01_7915.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.8020836160182014
0.6484179345796566
413.126
[M+H]+
2.804781107960183 ppm
-0.0011587280000071587 Da