Spectrum VF-NPL-QEHF021235 for JACAGLABROSIDE B

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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
598.16864102
InChI=1S/C30H30O13/c31-19-6-10-29(38,11-7-19)15-23(34)40-17-21-25(36)26(37)27(42-22(33)14-18-4-2-1-3-5-18)28(41-21)43-24(35)16-30(39)12-8-20(32)9-13-30/h1-13,21,25-28,36-39H,14-17H2/t21-,25-,26+,27-,28+/m1/s1
C30H30O13
O=C1C=CC(O)(C=C1)CC(=O)OCC2OC(OC(=O)CC3(O)C=CC(=O)C=C3)C(OC(=O)CC=4C=CC=CC4)C(O)C2O
AIFVFVGRWAMEBM-GSQIWVKLSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_204_p3_D07_NEG_QEHF_720.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.9507858505410334
0.5375877806883321
597.161376953125
[M-H]-
0.019983082483567807 ppm
1.1933125051655225E-5 Da