Spectrum TY000052 for Rhyncophylline

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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
384.204907376
O=C(OC)C(=COC)C1CC2N(CCC32C(O)=NC=4C=CC=CC43)CC1CC
Natural Product; Alkaloid
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
DAXYUDFNWXHGBE-KAXDATADSA-N
C22H28N2O4

Mass Spectral Metadata

NameValue
TY000052
LC-ESI-ITTOF
40 C
CH3CN
2016.01.19 (Created 2008.10.10, modified 2011.05.06)
Ken Tanaka
CC BY-SA
384.20491
Shimadzu LC20A-IT-TOFMS
MS1
200 C
+4.50 kV
100-2000
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
10 % B to 100 % B/40 min
0.2 ml/min
1221.701
5 mM ammonium acetate
[M+H]+
positive
0.52361938892035
0.7554230957086984