Spectrum CCMSLIB00000849248 for NCGC00380242-01_C30H42O9_Card-20(22)-enolide, 1,3-bis(acetyloxy)-14,15-epoxy-7,21-dihydroxy-4,4,8-trimethyl-, (1alpha,3alpha,7alpha,9xi,13alpha,15beta,17alpha)-

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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/C30H42O9/c1-14(31)36-21-13-22(37-15(2)32)28(6)18-8-9-27(5)17(16-10-24(34)38-25(16)35)11-23-30(27,39-23)29(18,7)20(33)12-19(28)26(21,3)4/h10,17-23,25,33,35H,8-9,11-13H2,1-7H3/t17-,18?,19?,20+,21+,22-,23+,25?,27-,28+,29-,30+/m0/s1
C30H42O9
546.282882924
O=C1OC(O)C(=C1)C2CC3OC34C2(C)CCC5C6(C)C(OC(=O)C)CC(OC(=O)C)C(C)(C)C6CC(O)C54C
VODAHSRZQBCHLA-KCMDGGSUSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
546.283
1
negative
G9_GG9_01_8245.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.8754291693937057
0.6165898409661114
545.276
[M-H]-
0.7208752998903847 ppm
3.9307600002302934E-4 Da