Spectrum CCMSLIB00000853984 for NCGC00347526-02_C24H35NO4_(3E,9E)-5-Hydroxy-14-isobutyl-9,12,13-trimethyl-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione

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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)CCCC(O)C=C1)C)C
InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)29-24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)
HXVGXVHKKDWYHZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
401.257
1
positive
C5_GC5_01_8165.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.547811683496918
0.9285341843035574
402.264
[M+H]+
1.4383588887890582 ppm
-5.786000000398417E-4 Da