Spectrum CCMSLIB00000854997 for NCGC00380312-01_C24H35NO4_

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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
C24H35NO4
401.25660860000005
O=C1OC23C(O)=NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(O)CC=C1)C)C
InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)9-10-19(26)7-6-8-21(27)29-24(18,22)23(28)25-20/h6,8,12-14,17-20,22,26H,7,9-11H2,1-5H3,(H,25,28)
NDJDZINMNBVVHS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
401.257
1
positive
E2_GE2_01_7909.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.4542674535672235
0.8164995899192197
384.253
[M-H2O+H]+
9.788863066564602 ppm
0.003761399999916648 Da