Spectrum TY000203 for Nodakenin

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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
Natural Product; Coumarin
InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
HXCGUCZXPFBNRD-DNLMCPORSA-N
C20H24O9
408.142032348
O=C1OC=2C=C3OC(CC3=CC2C=C1)C(OC4OC(CO)C(O)C(O)C4O)(C)C

Mass Spectral Metadata

NameValue
75.69794501011158 ppm
-0.035362348000035126 Da
TY000203
2016.01.19 (Created 2010.10.14, modified 2011.05.06)
Ken TANAKA
CC BY-SA
408.14203
LCMS-IT-TOF
LC-ESI-ITTOF
MS2
200 C
-3.50 kV
0.1 sec/scan (m/z = 200-2000)
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
10 % B to 100 % B/40 min
0.2 ml/min
11.887050 min
5 mM ammonium acetate
CH3CN
negative
1.956603864164477
0.5936591960440517
467.1507
[M+HAc-H]-