Spectrum CCMSLIB00000531514 for 4-beta,20-dideoxyphorbol 12-tiglate 13-isobutyrate (4,20-ddPE A) / isolated from Euphorbia amygdaloides ssp. semiperfoliata

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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
C29H38O7
498.261753556
O=CC1=CC2C3C(OC(=O)C(C)C)(C(OC(=O)C(=CC)C)C(C)C2(O)C4C=C(C(=O)C4C1)C)C3(C)C
InChI=1S/C29H38O7/c1-9-15(4)26(33)35-24-17(6)28(34)20-10-16(5)22(31)19(20)11-18(13-30)12-21(28)23-27(7,8)29(23,24)36-25(32)14(2)3/h9-10,12-14,17,19-21,23-24,34H,11H2,1-8H3/b15-9+/t17-,19+,20-,21+,23-,24-,28+,29-/m1/s1
OBNLKIYUNMSGTC-ZOTBZMMGSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
498.262
1
f.lfnothias/E amygdaloides semiperfoliata QTOF/201507 ok/MS2 E amygdaloides semiperfoliata/201510_LF35211_LF31135_SFC.mgf;
MS2
GNPS-LIBRARY
Litaudon / Touboul, Louis-Felix Nothias-Scaglia, lfnothias
positive
3.04361649092721
0.5906160043760981
521.249
[M+Na]+
4.841363724274974 ppm
-0.0025235559999146062 Da