Spectrum CCMSLIB00000849794 for NCGC00163699-03_C26H34O7_2,4,6,8-Decatetraenedioic acid, mono[5-methoxy-4-[2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl] ester, (2E,4E,6E,8E)-

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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
23110-15-8
n/a
InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+
C26H34O7
458.230453428
O=C(O)C=CC=CC=CC=CC(=O)OC1CCC2(OC2)C(C1OC)C3(OC3CC=C(C)C)C
NGGMYCMLYOUNGM-HCNIIHBUSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
458.23
1
negative
E2_RE2_01_8278.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.411246577851402
0.7919950097836821
457.223
[M-H]-
0.3880557189210165 ppm
-1.7742799997222392E-4 Da