Spectrum VF-NPL-QEHF013727 for Khivorin

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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/C32H42O10/c1-16(33)38-22-14-23(39-17(2)34)30(7)20-9-11-29(6)25(19-10-12-37-15-19)41-27(36)26-32(29,42-26)31(20,8)24(40-18(3)35)13-21(30)28(22,4)5/h10,12,15,20-26H,9,11,13-14H2,1-8H3/t20-,21+,22-,23+,24-,25+,26-,29+,30-,31+,32-/m1/s1
C32H42O10
586.277797544
O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C
ODLCLZLDYDHRGT-NEGPAABLSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C3_179_p2_E02_POS_QEHF_230.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.262151955811056
0.7036988518167543
609.2670288085938
[M+Na]+
0.8842352873319759 ppm
-5.387354062804661E-4 Da