Spectrum CCMSLIB00000850472 for NCGC00380940-01_C36H60O10_

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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/C36H60O10/c1-31-13-9-20(36(6,44)30(42)43)19(31)10-15-34(4)23(31)7-8-24-32(2)14-12-25(38)33(3,22(32)11-16-35(24,34)5)18-45-29-28(41)27(40)26(39)21(17-37)46-29/h19-29,37-41,44H,7-18H2,1-6H3,(H,42,43)
C36H60O10
652.41864812
O=C(O)C(O)(C)C1CCC2(C)C1CCC3(C)C2CCC4C5(C)CCC(O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC43C
BSLRSZZCUIZWND-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
652.419
1
negative
E12_RE12_01_8288.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
0.9109770088472757
0.24865884536423002
651.411
[M-H]-
0.5712522508090777 ppm
-3.721199999517921E-4 Da