| SpectraBase Compound ID | 6bvn5aNKmFP |
|---|---|
| InChI | InChI=1S/C29H52N2O2/c1-20(7-12-27(33)31-18-6-4-5-17-30)24-10-11-25-23-9-8-21-19-22(32)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26,32H,4-19,30H2,1-3H3,(H,31,33)/t20-,21-,22-,23+,24-,25+,26+,28+,29-/m1/s1 |
| InChIKey | QJRHXDIUIOCFMY-FDQXRLNISA-N |
| Mol Weight | 460.7 g/mol |
| Molecular Formula | C29H52N2O2 |
| Exact Mass | 460.402879 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | q4KJUW19ws |
|---|---|
| Name | N-(1-1,5-Diaminopentyl)lithocholylamide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 460.402878920 u |
| Formula | C29H52N2O2 |
| InChI | InChI=1S/C29H52N2O2/c1-20(7-12-27(33)31-18-6-4-5-17-30)24-10-11-25-23-9-8-21-19-22(32)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26,32H,4-19,30H2,1-3H3,(H,31,33)/t20-,21-,22-,23+,24-,25+,26+,28+,29-/m1/s1 |
| InChIKey | QJRHXDIUIOCFMY-FDQXRLNISA-N |
| Molecular Weight | 460.747 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(CC2)[H])(CC[C@@](O)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CCC(=O)NCCCCCN)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.961964 |