| SpectraBase Compound ID | 5J4f1Fk6rm9 |
|---|---|
| InChI | InChI=1S/C17H21NO.C6H8O7/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey | ZZYHCCDMBJTROG-UHFFFAOYSA-N |
| Mol Weight | 447.48 g/mol |
| Molecular Formula | C23H29NO8 |
| Exact Mass | 447.189317 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 19numRM6kgj |
|---|---|
| Name | Phenyltoloxamine citrate in kbr |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 447.189316890 u |
| Formula | C23H29NO8 |
| InChI | InChI=1S/C17H21NO.C6H8O7/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey | ZZYHCCDMBJTROG-UHFFFAOYSA-N |
| Molecular Weight | 447.484 g/mol |
| SMILES | CN(CCOC1=C(C=CC=C1)CC=1C=CC=CC1)C.OC(CC(C(=O)O)(O)CC(=O)O)=O |
| Spectrum/Structure Validation Score (Raman) | 0.889444 |