Spectrum VF-NPL-QEHF012911 for 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid

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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/C19H28O13/c1-7(30-8(2)21)13-9(4-12(22)23)10(17(27)28-3)6-29-18(13)32-19-16(26)15(25)14(24)11(5-20)31-19/h6-7,9,11,13-16,18-20,24-26H,4-5H2,1-3H3,(H,22,23)/t7-,9+,11+,13+,14+,15-,16+,18-,19-/m0/s1
C19H28O13
464.15299095599994
O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC
OPKOYMHTMXJHRG-GUDQPSSMSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C3_265_p02_E10_POS_QEHF_72.raw
15
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.331810716838179
0.8045930004250458
465.1602478027344
[M+H]+
1.5331345894959292 ppm
-7.131532655648698E-4 Da