Spectrum CCMSLIB00000851877 for NCGC00381230-01_C34H42O11_7,11-Methano-2H-cycloocta[3,4]benzo[1,2-c]pyran-8-acetic acid, alpha-(acetyloxy)-4-(3-furanyl)-1,4,4a,5,6,6a,7,8,9,10,11,12-dodecahydro-11-hydroxy-4a,7,9,9-tetramethyl-10-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2,13-dioxo-, methyl ester

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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
n/a
n/a
InChI=1S/C34H42O11/c1-9-17(2)27(37)45-30-31(4,5)25(24(28(38)41-8)43-18(3)35)33(7)21-10-12-32(6)22(20(21)15-34(30,40)29(33)39)14-23(36)44-26(32)19-11-13-42-16-19/h9,11,13,16,21,24-26,30,40H,10,12,14-15H2,1-8H3/b17-9+
C34H42O11
626.272712164
O=C(OC1C2(O)C(=O)C(C)(C3C(=C4CC(=O)OC(C5=COC=C5)C4(C)CC3)C2)C(C(OC(=O)C)C(=O)OC)C1(C)C)C(=CC)C
WTAMGABZURYMPQ-RQZCQDPDSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
626.273
1
positive
A3_GA3_01_7991.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
5.4395085980823845
0.8314148888856712
627.28
[M+H]+
1.0874952175552255 ppm
-6.821640000680418E-4 Da