Spectrum VF-NPL-QEHF019232 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
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
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
LAJRJVDLKYGLOO-HLRFMGGZSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1651_p21_C08_8.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.428638862123429
0.745871470784901
516.3068237304688
[M+NH4]+
9.186796132078642 ppm
-0.00474320553121288 Da