| SpectraBase Compound ID | 6rdnmYgGI41 |
|---|---|
| InChI | InChI=1S/C29H44O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h18-22H,1,7-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20-,21+,22+,26-,27+,28-,29+/m0/s1 |
| InChIKey | LKFVRYFEWDCBGC-AKDRKZOISA-N |
| Mol Weight | 456.7 g/mol |
| Molecular Formula | C29H44O4 |
| Exact Mass | 456.32396 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Jp1sF0E9LFB |
|---|---|
| Name | Ceanothenic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 456.323959893 u |
| Formula | C29H44O4 |
| InChI | InChI=1S/C29H44O4/c1-17(2)18-9-12-28(23(30)31)15-16-29(24(32)33)19(22(18)28)7-8-21-26(5)14-13-25(3,4)20(26)10-11-27(21,29)6/h18-22H,1,7-16H2,2-6H3,(H,30,31)(H,32,33)/t18-,19+,20-,21+,22+,26-,27+,28-,29+/m0/s1 |
| InChIKey | LKFVRYFEWDCBGC-AKDRKZOISA-N |
| Molecular Weight | 456.667 g/mol |
| SMILES | [C@]12([C@@]3([C@]([C@]4([C@]([C@]5([C@@](CC[C@@]5(CC4)C(=O)O)(C(=C)C)[H])[H])([H])CC3)C(O)=O)(CC[C@]1(C(CC2)(C)C)[H])C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.87197 |