| SpectraBase Compound ID | 61Xgcysi9ZX |
|---|---|
| InChI | InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35) |
| InChIKey | WLCHQSHZHFLMJH-UHFFFAOYSA-N |
| Mol Weight | 486.7 g/mol |
| Molecular Formula | C30H46O5 |
| Exact Mass | 486.334525 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7mtQdC52VVi |
|---|---|
| Name | Ceanothic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 486.334524576 u |
| Formula | C30H46O5 |
| InChI | InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35) |
| InChIKey | WLCHQSHZHFLMJH-UHFFFAOYSA-N |
| Molecular Weight | 486.693 g/mol |
| SMILES | CC12C3C(C)(C4(C)C(CC3)C3C(CC4)(C(O)=O)CCC3C(C)=C)CCC1C(C)(C)C(C2C(O)=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.858578 |