| SpectraBase Spectrum ID |
11xAw6j9cYo |
| Name |
Benzoylecgonine 4-H2O in kbr |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
361.173666825 u |
| Formula |
C16H27NO8 |
| InChI |
InChI=1S/C16H19NO4.4H2O/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10;;;;/h2-6,11-14H,7-9H2,1H3,(H,18,19);4*1H2/t11-,12+,13-,14+;;;;/m0..../s1 |
| InChIKey |
QJGRIEQXYYYAMR-JBLKBCCSSA-N |
| Molecular Weight |
361.391 g/mol |
| SMILES |
O.O.O.O.OC([C@@]1([C@]2(CC[C@@](C[C@@]1(OC(=O)C=1C=CC=CC1)[H])(N2C)[H])[H])[H])=O |
| Spectrum/Structure Validation Score (Raman) |
0.991854 |
