Spectrum CCMSLIB00000855791 for NCGC00380230-01_C26H40O9_2,4a,6-Trihydroxy-8-isopropyl-1,1-dimethyl-2,3,4,4a,5,10,11,11a-octahydro-1H-dibenzo[a,d][7]annulen-7-yl beta-D-glucopyranoside

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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/C26H40O9/c1-12(2)14-9-13-5-6-17-25(3,4)18(28)7-8-26(17,33)10-15(13)19(29)23(14)35-24-22(32)21(31)20(30)16(11-27)34-24/h9,12,16-18,20-22,24,27-33H,5-8,10-11H2,1-4H3/t16-,17?,18?,20-,21+,22-,24+,26?/m1/s1
C26H40O9
496.26723286
OC1=C(OC2OC(CO)C(O)C(O)C2O)C(=CC3=C1CC4(O)CCC(O)C(C)(C)C4CC3)C(C)C
XQWLUDAZDUBMCD-AVRSQHCNSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
496.267
1
positive
G9_GG9_01_7929.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.046717262971283
0.6359735014716721
479.263
[M-H2O+H]+
6.545758800446612 ppm
0.0031371399999784444 Da