Spectrum CCMSLIB00000850331 for NCGC00380086-01_C23H30O6_2,4,6-Octatrienoic acid, (5aS,9aS,9bS)-1,3,5,5a,6,7,8,9,9a,9b-decahydro-3,9b-dihydroxy-6,6,9a-trimethyl-1-oxonaphtho[1,2-c]furan-5-yl ester, (2E,4E,6E)-

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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/C23H30O6/c1-5-6-7-8-9-11-17(24)28-16-14-15-19(25)29-20(26)23(15,27)22(4)13-10-12-21(2,3)18(16)22/h5-9,11,14,16,18-19,25,27H,10,12-13H2,1-4H3/b6-5+,8-7+,11-9+/t16?,18-,19?,22-,23-/m0/s1
C23H30O6
402.20423867999995
O=C(OC1C=C2C(O)OC(=O)C2(O)C3(C)CCCC(C)(C)C13)C=CC=CC=CC
SZNYTCZAXYAIIP-QHWYAWRRSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
402.204
1
negative
G2_GG2_01_8238.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.6882056481130214
0.6793839310853189
401.197
[M-H]-
0.09302163288047452 ppm
3.732000004674774E-5 Da