Spectrum VF-NPL-LTQ005577 for 6-hydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,16-dione

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
C24H35NO4
401.2566086
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
35
MX_UC_580_p08_D04_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.436529702880767
0.6297792375468152
400.2276753270349
M-H
54.112382276958066 ppm
-0.02165727296511477 Da