Spectrum VF-NPL-QEHF013244 for swertiamarin

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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/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
C16H22O10
374.121296904
O=C1OCCC2(O)C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C
HEYZWPRKKUGDCR-QBXMEVCASA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C3_61_p21_F09_POS_QEHF_276.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.068623200288046
0.7670433899302083
397.1105041503906
[M+Na]+
1.417120936197008 ppm
-5.627536094152674E-4 Da