| SpectraBase Spectrum ID |
EKuKzFpA4bk |
| Name |
Benzoylecgonine - trideuterated and derivatized with HFP and PFPA |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C19H16D3F6NO4 |
| InChI |
InChI=1S/C19H19F6NO4/c1-26-11-7-8-12(26)14(16(28)30-17(18(20,21)22)19(23,24)25)13(9-11)29-15(27)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13?,14?/m1/s1/i1D3 |
| InChIKey |
FGIKKYIYUBNDME-GBCPBDMWSA-N |
| Molecular Weight |
442.373 g/mol |
| SMILES |
[C@@]12(N([C@@](CC(C2C(OC(C(F)(F)F)C(F)(F)F)=O)OC(=O)c2ccccc2)(CC1)[H])C([D])([D])[D])[H] |
| SPLASH |
splash10-0079-9103000000-3cf43f5722b8f074cf20 |
| Source of Spectrum |
CJ-0-4-3564 |
| Wiley ID |
1384377 |
