Spectrum VF-NPL-QTOF007441 for diacetoxyscirpenol

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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
AUGQEEXBDZWUJY-NMAPUUFXSA-N
C19H26O7
366.167853172
O=C(OCC12CCC(=CC2OC3C(O)C(OC(=O)C)C1(C)C43OC4)C)C
InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C1_363
3.519 minutes
3.7589945384200028
0.8761286733930445
384.2019
[M+NH4]+
11.798931759527537 ppm
-0.004533171999980823 Da