| SpectraBase Spectrum ID |
JEOEPtglFHU |
| Name |
Pentazocine-M (OH) AC ME |
| Classification |
Pharmaceutical drug metabolite |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
357.230393859 u |
| Formula |
C22H31NO3 |
| InChI |
InChI=1S/C22H31NO3/c1-14(2)21(25-6)13-23-10-9-22(5)15(3)20(23)11-17-7-8-18(12-19(17)22)26-16(4)24/h7-8,12,15,20-21H,1,9-11,13H2,2-6H3/t15?,20-,21?,22?/m1/s1 |
| InChIKey |
QPIDGKKQPLTXEL-XOPOGOIPSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
357.494 g/mol |
| Nominal Mass |
357 u |
| Quality |
919 |
| Retention Index |
2719 |
| SMILES |
C12(C([C@](N(CC2)CC(C(=C)C)OC)(CC=2C1=CC(=CC2)OC(=O)C)[H])C)C |
| SPLASH |
splash10-00di-4590000000-217c1bd5e50f04544bbc |
| Sample Comments |
Structure uncertain |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
(2R)-3-(2-methoxy-3-methylbut-3-en-1-yl)-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-\rbenzazocin-8-yl acetate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_003505 |
