| SpectraBase Spectrum ID |
DoL7rCt0TFw |
| Name |
3,4,5-Trimethoxycocaine |
| CAS Registry Number |
156301-59-6 |
| Classification |
Cocaine ingredient |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
393.178752206 u |
| Formula |
C20H27NO7 |
| InChI |
InChI=1S/C20H27NO7/c1-21-12-6-7-13(21)17(20(23)27-5)14(10-12)28-19(22)11-8-15(24-2)18(26-4)16(9-11)25-3/h8-9,12-14,17H,6-7,10H2,1-5H3/t12-,13+,14-,17+/m0/s1 |
| InChIKey |
QXCDXRYKFKIOPT-QDEZUTFSSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
393.436 g/mol |
| Nominal Mass |
393 u |
| Quality |
992 |
| Retention Index |
3030 |
| SMILES |
[C@]1([C@](C[C@]2(N([C@@]1(CC2)[H])C)[H])(OC(C=1C=C(C(=C(C1)OC)OC)OC)=O)[H])(C(OC)=O)[H] |
| SPLASH |
splash10-001i-9800000000-ef6ccb46a79dca3ce56b |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
3',4',5'-Trimethoxycocaine
methyl 8-methyl-3-((3,4,5-trimethoxybenzoyl)oxy)-8-azabicyclo[3.2.1]octane-2-carboxylate |
| Technique |
GC/MS |
| Wiley ID |
DD2024_021709 |
