Spectrum VF-NPL-QTOF009743 for sweroside

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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
VSJGJMKGNMDJCI-ZASXJUAOSA-N
C16H22O9
358.126382284
O=C1OCCC2C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C
InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
MX_C3_39
1.0072 minutes
3.5300720813438438
0.9444580291623341
381.1163
[M+Na]+
0.3875877258856481 ppm
1.4771600001495244E-4 Da