Spectrum CCMSLIB00005489307 for Eumitrin D

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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
InChI=1S/C34H34O14/c1-14-11-19(36)26-28(40)18-7-6-8-22(45-16(3)35)34(18,32(42)44-5)48-29(26)24(14)17-9-10-21-25(27(17)39)20(37)13-33(47-21,31(41)43-4)30-15(2)12-23(38)46-30/h9-11,15,18,22,30,36,39H,6-8,12-13H2,1-5H3/t15-,18?,22-,30-,33+,34-/m1/s1
C34H34O14
666.194855768
O=C(OC1CCCC2C(=O)C3=C(O)C=C(C(=C3OC12C(=O)OC)C=4C=CC=5OC(C(=O)OC)(CC(=O)C5C4O)C6OC(=O)CC6C)C)C
WWKVIWLYLGDPLC-JAPTUDDMSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
1
f.pilepoga/Eumitrins/Eumitrin D_1.mgf;
MS2
GNPS-LIBRARY
pilepoga, Le Pogam, dolivierj
negative
3.957310607288437
0.9515320647320534
665.173
[M-H]-
qTof
666.195
21.918760983948474 ppm
-0.014579767999975957 Da