Spectrum CCMSLIB00000855579 for NCGC00169139-03_C42H66O15_1-O-[(3beta,5xi,9xi,18xi)-3-(beta-D-Glucopyranuronosyloxy)-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose

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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/C42H66O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21?,22-,23?,24?,25+,26-,27+,28+,29+,30-,31-,32+,34+,35-,38+,39+,40-,41-,42+/m1/s1
C42H66O15
810.440171412
O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O
RZQHWSDMLZHIRN-MCTPBCADSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
810.44
1
positive
G2_RG2_01_8039.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.585016565403608
0.6541238376670018
833.429
[M+Na]+
1.1295647260754649 ppm
-9.414120000883486E-4 Da