Spectrum CCMSLIB00005721975 for NCGC00384780-01![(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,10,11-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate [IIN-based: Match]

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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/C32H42O14/c1-15-12-13-30(9,10)28(40)26(43-19(5)35)25(42-18(4)34)16(2)24(41-17(3)33)23-29(44-20(6)36)31(11,45-21(7)37)14-32(23,27(15)39)46-22(8)38/h12-13,15,23-26,29H,2,14H2,1,3-11H3/b13-12+/t15-,23+,24+,25+,26-,29-,31-,32-/m1/s1
C32H42O14
650.257456024
O=C(OC1C(=O)C(C=CC(C(=O)C2(OC(=O)C)CC(OC(=O)C)(C)C(OC(=O)C)C2C(OC(=O)C)C(=C)C1OC(=O)C)C)(C)C)C
OFUTZNNUWRTXHO-RQGSMOOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
650.257
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
4.253181324441404
0.8631951176481195
668.291
[M+NH4]+
7.535675327053352 ppm
-0.005036023999991812 Da