Spectrum PM014624 for Cimifugin

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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
306.11
InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
ATDBDSBKYKMRGZ-ZDUSSCGKSA-N
C16H18O6
306.110338296
O=C1C=C(OC=2C=C3OC(CC3=C(OC)C12)C(O)(C)C)CO

Mass Spectral Metadata

NameValue
PM014624
Kang J, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH
QIT
LCQ
13->37%
ESI
positive
Saposhnikovia divaricata
[M+H]+
MS2
1.277921602939477
0.9218255796028293
307
[M+H]+
385.369042345307 ppm
-0.11830829600000925 Da