Spectrum VF-NPL-QEHF013158 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
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
C16H22O9
358.126382284
O=C1OCCC2C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C
VSJGJMKGNMDJCI-ZASXJUAOSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C3_39_p13_H05_POS_QEHF_294.raw
20
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.820711460435116
0.7449947193723275
381.1156005859375
[M+Na]+
1.447587193126392 ppm
-5.516980625088763E-4 Da