Spectrum VF-NPL-QEHF013720 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
Arpana Vaniya
35HCD
NP_C3_179_p2_E02_NEG_QEHF_232.raw
12
negative
ESI-QFT
Thermo Q Exactive HF
MS2
direct injection
4.53720343088017
0.6806808758081372
585.2705078125
[M-H]-
0.023461800618145314 ppm
-1.3731499961977534E-5 Da