Spectrum CCMSLIB00000853893 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
402.20423868
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
positive
G2_GG2_01_7922.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.6424062338627885
0.9460432717553475
425.193
[M+Na]+
2.372287408402397 ppm
-0.0010086800000408402 Da