Spectrum VF-NPL-QEHF021246 for JACAGLABROSIDE B

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/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
598.16864102
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
65HCD
MX_UC_204_p3_D07_POS_QEHF_716.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.739110816735527
0.5309326335681184
616.2024536132812
[M+NH4]+
7.736753871742792 ppm
-0.004767406718769962 Da