Spectrum VF-NPL-QEHF008395 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
35HCD
MX_C2_616_p11_B05_POS_QEHF_504.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.464778891741744
0.6833368819360203
611.2252807617188
[M+K]+
221.14058847950636 ppm
-0.13516671828119797 Da