| SpectraBase Compound ID | GDte8ecCVdu |
|---|---|
| InChI | InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31+,32+,34+,35-/m1/s1 |
| InChIKey | JHFRODPXYCPTCM-WASXNZKASA-N |
| Mol Weight | 504.8 g/mol |
| Molecular Formula | C35H52O2 |
| Exact Mass | 504.396731 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8HQH3bvkJSy |
|---|---|
| Name | Phenylacetic acid, cholesteryl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 504.396730912 u |
| Formula | C35H52O2 |
| InChI | InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25-,28+,29+,30-,31+,32+,34+,35-/m1/s1 |
| InChIKey | JHFRODPXYCPTCM-WASXNZKASA-N |
| Molecular Weight | 504.799 g/mol |
| SMILES | C1C[C@@]2([C@]3(CC[C@@](CC3=CC[C@]2([C@]2([C@]1([C@@]([C@@](CCCC(C)C)(C)[H])(CC2)[H])C)[H])[H])(OC(=O)CC=1C=CC=CC1)[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.853585 |