| SpectraBase Compound ID | Bav4QJpvOVn |
|---|---|
| InChI | InChI=1S/C18H26N4O3/c1-12(2)15(17(19)24)20-18(25)16-13-8-4-5-9-14(13)22(21-16)10-6-3-7-11-23/h4-5,8-9,12,15,23H,3,6-7,10-11H2,1-2H3,(H2,19,24)(H,20,25)/t15-/m1/s1 |
| InChIKey | MGOXVYQZCJIMRX-UHFFFAOYSA-N |
| Mol Weight | 346.43 g/mol |
| Molecular Formula | C18H26N4O3 |
| Exact Mass | 346.200491 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E4fxwpYfjoL |
|---|---|
| Name | ab-Pinaca N-(5-hydroxypentyl) metabolite |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 346.200490710 u |
| Formula | C18H26N4O3 |
| InChI | InChI=1S/C18H26N4O3/c1-12(2)15(17(19)24)20-18(25)16-13-8-4-5-9-14(13)22(21-16)10-6-3-7-11-23/h4-5,8-9,12,15,23H,3,6-7,10-11H2,1-2H3,(H2,19,24)(H,20,25) |
| InChIKey | MGOXVYQZCJIMRX-UHFFFAOYSA-N |
| Molecular Weight | 346.431 g/mol |
| SMILES | C1=C2C(=CC=C1)N(N=C2C(N[C@](C(C)C)(C(N)=O)[H])=O)CCCCCO |