Spectrum CCMSLIB00000850778 for NCGC00384679-01_C33H44O9_(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-Triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate

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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/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14+,20-16+/t19-,21-,26-,27+,28+,29-,30-,33+/m0/s1
C33H44O9
584.298532988
O=C(OC1C2C=C(C)C(OC(=O)C)CC(OC(=O)C)C(C=CC(C)C(OC(=O)C)C2(O)CC1C)(C)C)C=3C=CC=CC3
BRVXVMOWTHQKHC-LKCWGRRXSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
584.299
1
positive
A3_RA3_01_8004.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.514038409704231
0.7265933716272708
602.332
[M+NH4]+
8.48865409784709 ppm
-0.0051129880000644334 Da