| SpectraBase Compound ID | 3txWZJ58lep |
|---|---|
| InChI | InChI=1S/C45H85N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-46-39-30-32-44(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)45(42,6)33-31-43(40)44/h36-43,46H,7-35H2,1-6H3/t37-,38?,39?,40+,41-,42+,43+,44+,45-/m1/s1 |
| InChIKey | AHZMVQJDWMIIQI-MRWNKNPWSA-N |
| Mol Weight | 640.2 g/mol |
| Molecular Formula | C45H85N |
| Exact Mass | 639.668202 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1X0Z7TEYs3E |
|---|---|
| Name | Cholestan, 3-N-octadecylamino- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 639.668201741 u |
| Formula | C45H85N |
| InChI | InChI=1S/C45H85N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-46-39-30-32-44(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)45(42,6)33-31-43(40)44/h36-43,46H,7-35H2,1-6H3/t37-,38?,39?,40+,41-,42+,43+,44+,45-/m1/s1 |
| InChIKey | AHZMVQJDWMIIQI-MRWNKNPWSA-N |
| Molecular Weight | 640.182 g/mol |
| SMILES | C1(CC[C@]2(C(C1)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])[H])C)NCCCCCCCCCCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.938853 |