Spectrum VF-NPL-LTQ004870 for (3E,5S,7R,8R,11E,13S,15R,16R)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-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
C28H38N2O6
498.272986936
O=C1OC(CC=2OC=NC2)C(C)CC(C=C(C(=O)OC(CC=3OC=NC3)C(C)CC(C=C1C)C)C)C
InChI=1S/C28H38N2O6/c1-17-7-19(3)25(11-23-13-29-15-33-23)35-28(32)22(6)10-18(2)8-20(4)26(12-24-14-30-16-34-24)36-27(31)21(5)9-17/h9-10,13-20,25-26H,7-8,11-12H2,1-6H3/b21-9-,22-10+/t17-,18-,19+,20+,25+,26+/m0/s1
LAJRJVDLKYGLOO-FWSDNECISA-N

Mass Spectral Metadata

NameValue
35
MX_UC_1651_p21_C08_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.7006579889150637
0.6843951216679126
499.25062255859376
M+H
60.759818887705 ppm
-0.030334377406234125 Da