Spectrum VF-NPL-QEHF000885 for nortrachelogenin

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/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3
C20H22O7
374.136553044
O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1(O)CC3=CC=C(O)C(OC)=C3
ZITBJWXLODLDRH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
0.7189278167851151
413.0997009277344
[M+K]+
327.1658535750045 ppm
-0.1351521162656013 Da
65HCD
MX_C1_159_p15_D08_POS_QEHF_188.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.261031988097786