| SpectraBase Compound ID | KDUkejb4iYi |
|---|---|
| InChI | InChI=1S/C31H48O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22?,23-,25+,28+,29-,30-,31+/m1/s1 |
| InChIKey | OGCQKMJALQHROV-YQZWOBEYSA-N |
| Mol Weight | 468.7 g/mol |
| Molecular Formula | C31H48O3 |
| Exact Mass | 468.360345 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Cx2UC9TYSfx |
|---|---|
| Name | Ursonic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 468.360345403 u |
| Formula | C31H48O3 |
| InChI | InChI=1S/C31H48O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22?,23-,25+,28+,29-,30-,31+/m1/s1 |
| InChIKey | OGCQKMJALQHROV-YQZWOBEYSA-N |
| Molecular Weight | 468.722 g/mol |
| SMILES | C1=2[C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CCC(=O)C4(C)C)C)C)(CC[C@@]2([C@]1([C@]([C@@](CC2)(C)[H])(C)[H])[H])C(=O)OC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.835123 |