Spectrum CCMSLIB00000424718 for 3,5,7,15-tetraacetoxy-2-hydroxy-8-isobutyroyloxy-9,14-dioxojatropha-6(17),11E-diene (2)

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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
24926807
C32H44O13
636.2781914679999
O=C(OC1C(=C)C(OC(=O)C)C2C(OC(=O)C)C(O)(C)CC2(OC(=O)C)C(=O)C(C=CC(C(=O)C1OC(=O)C(C)C)(C)C)C)C
InChI=1S/C32H44O13/c1-15(2)29(39)44-25-24(42-19(6)34)17(4)23(41-18(5)33)22-28(43-20(7)35)31(11,40)14-32(22,45-21(8)36)26(37)16(3)12-13-30(9,10)27(25)38/h12-13,15-16,22-25,28,40H,4,14H2,1-3,5-11H3/b13-12+/t16-,22+,23-,24?,25-,28-,31-,32?/m1/s1
NLKSLCYYSLLAMB-ABNHUMMPSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Hybrid FT
636.278
1
f.lfnothias/140221_LF_015_AcOEt_ASE-cpd-2.mzXML;
MS2
GNPS-LIBRARY
Louis-Felix NOTHIAS-SCAGLIA, lfnothias
positive
1.4945136476679368
0.3554394537131258
659.267
[M+Na]+
1.4583893929172524 ppm
-9.614679999003783E-4 Da