Spectrum CCMSLIB00000851353 for NCGC00347740-02_C30H40O8_Androstan-16-one, 1,7-bis(acetyloxy)-14,15-epoxy-17-(3-furanyl)-3-hydroxy-4,4,8-trimethyl-

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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/C30H40O8/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)24(34)25-30(27,29)38-25/h9,11,14,18-23,25,33H,8,10,12-13H2,1-7H3
C30H40O8
528.27231824
O=C(OC1CC(O)C(C)(C)C2CC(OC(=O)C)C3(C)C(CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C12C)C
LZMUZSFHEIXIJR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
528.272
1
positive
A2_GA2_01_7990.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.819218374553758
0.792048457461856
546.306
[M+NH4]+
8.966110568049075 ppm
-0.004898239999988618 Da