MetaboLights
Conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3.
Identification
IUPAC Names
(1S)-1-{[(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-ethenyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium
Molecular Formula
C21H25N2O4
Mass
369.43420
Monoisotopic Mass
369.18088
Charge
+1
InChI
InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1
InChIKey
HXLWDALZXJIPSY-LPIRWUFSSA-O
SMILES
[H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21
Synonyms
strictosidine aglycone
strictosidine aglycone cation