Spectrum VF-NPL-LTQ005093 for gardenoside

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3
C17H24O11
404.131861588
O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO
XJMPAUZQVRGFRE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_1840_p23_H11_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.4190697951994742
0.8817176383357871
443.08919671241273
M+NH4
47211.1603704706 ppm
20.918755124412712 Da