Spectrum VF-NPL-QEHF011947 for (1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

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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
C26H30O7
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15?,16?,19-,20+,23+,24-,25-,26+/m0/s1
454.1991533
O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C
MAYJEFRPIKEYBL-DKBZVKCESA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C3_149_p01_C05_POS_QEHF_12.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.763474195085202
0.817198660609517
455.2064208984375
[M+H]+
1.5430396633940093 ppm
-7.024015624779167E-4 Da