Spectrum CCMSLIB00004679985 for Gelsemine

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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
509-15-9
InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16-,17-,19+,20-/m1/s1
C20H22N2O2
322.168127944
OC1=NC=2C=CC=CC2C13C4OCC5C6N(C)CC(C=C)(C5C4)C63
NFYYATWFXNPTRM-INFAKVQNSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
322.168
1
Gelsemine.mgf
MS2
MIADB
Alexander Fox Ramos, Mehdi Beniddir, mwang87
positive
4.566084482620254
0.8145283098868434
323.175
[M+H]+
3.397366751698271 ppm
-0.0010979439999800888 Da