| SpectraBase Compound ID | LMX2MGiv1dn |
|---|---|
| InChI | InChI=1S/C26H29N5/c1-2-10-16-22(17-11-3-1)28-25-23-26(30-24(29-25)21-14-8-5-9-15-21)31(19-27-23)18-20-12-6-4-7-13-20/h4-9,12-15,19,22H,1-3,10-11,16-18H2,(H,28,29,30) |
| InChIKey | IBSCOOYAXIKQFD-UHFFFAOYSA-N |
| Mol Weight | 411.55 g/mol |
| Molecular Formula | C26H29N5 |
| Exact Mass | 411.242296 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1vpNVpDA9cl |
|---|---|
| Name | N6-Cyclooctyl-2-phenyl-9-benzyladenine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 411.242295954 u |
| Formula | C26H29N5 |
| InChI | InChI=1S/C26H29N5/c1-2-10-16-22(17-11-3-1)28-25-23-26(30-24(29-25)21-14-8-5-9-15-21)31(19-27-23)18-20-12-6-4-7-13-20/h4-9,12-15,19,22H,1-3,10-11,16-18H2,(H,28,29,30) |
| InChIKey | IBSCOOYAXIKQFD-UHFFFAOYSA-N |
| Molecular Weight | 411.553 g/mol |
| SMILES | C=1(N=C(C2=C(N1)N(C=N2)CC=1C=CC=CC1)NC1CCCCCCC1)C=1C=CC=CC1 |