| SpectraBase Spectrum ID |
JGvcTn10KIa |
| Name |
Paynantheine |
| CAS Registry Number |
4697-66-9 |
| Classification |
Kratom alkaloid |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found) |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
396.204907386 u |
| Formula |
C23H28N2O4 |
| InChI |
InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13-/t14-,16-,19-/m0/s1 |
| InChIKey |
JGZKIGWXPPFMRG-QCKBJSBLSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
396.487 g/mol |
| Nominal Mass |
396 u |
| Quality |
938 |
| Retention Index |
3097 |
| SMILES |
[C@]12(C3=C(C=4C(N3)=CC=CC4OC)CCN2C[C@@]([C@](C1)(\C(C(OC)=O)=C\OC)[H])(C=C)[H])[H] |
| SPLASH |
splash10-0f6t-1896000000-f1117a93f21c354b775c |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]-\rquinolizin-2-yl]-3-methoxyprop-2-enoate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_030537 |
