Spectrum CCMSLIB00005723354 for 16-epi-Austrobuxusin G

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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
InChI=1S/C31H46O9/c1-6-7-8-9-10-11-12-13-14-15-20(32)37-18(4)19-16-30(40-27(19)34)25-26(39-25)31(36)22-21(17(2)3)23(38-28(22)35)24(33)29(30,31)5/h18-19,21-26,33,36H,2,6-16H2,1,3-5H3/t18-,19+,21-,22+,23+,24+,25+,26-,29-,30+,31-/m0/s1
C31H46O9
562.314183052
O=C(OC(C)C1C(=O)OC2(C1)C3OC3C4(O)C5C(=O)OC(C(O)C24C)C5C(=C)C)CCCCCCCCCCC
FMFRGVZQZUZQFN-BHXSGCEGSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
585.303
qTof
562.314
1
f.ZipperDown/Standards/AustroB/8 - 16-epi-Austrobuxusin G - FO5-113-3 - M+Na.mgf;
MS2
GNPS-LIBRARY
Florent Olivon, Marc Litaudon, ZipperDown
positive
1.7398538067683726
0.3505759169166768
[M+Na]+
1.628305339285538 ppm
-9.530519999998432E-4 Da