Spectrum VF-NPL-QEHF008390 for 6-(furan-3-yl)-12,16,21-trihydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.0¹,¹⁰.0²,⁴.0²,⁷.0¹¹,¹⁸.0¹⁵,²³]tricosan-14-yl 2-methylbutanoate

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C31H40O10/c1-5-14(2)24(35)39-21-10-20(34)30-18-9-19(33)29(13-38-26(30)40-25(36)28(18,21)4)23(30)17(32)11-27(3)16(15-6-7-37-12-15)8-22-31(27,29)41-22/h6-7,12,14,16,18-23,25-26,33-34,36H,5,8-11,13H2,1-4H3
C31H40O10
572.26214748
O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)CC6(C)C(C7=COC=C7)CC8OC865)C(C)CC
QATFYHWTNMSERU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_616_p11_B05_POS_QEHF_506.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.0132185848626625
0.8066829807233467
590.2959594726562
[M+NH4]+
8.077316585373977 ppm
-0.0047680073437277315 Da