| SpectraBase Compound ID | 3p1mL5nlmgY |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-19(2)20-10-13-29(7)23(27(20,5)12-11-24(31)32)9-8-21-22-18-26(3,4)14-16-30(22,25(33)34)17-15-28(21,29)6/h8,19-20,22-23H,9-18H2,1-7H3,(H,31,32)(H,33,34)/t20?,22?,23?,27-,28+,29+,30-/m0/s1 |
| InChIKey | NQCJFEBTNHJJIB-FQANCPSYSA-N |
| Mol Weight | 472.7 g/mol |
| Molecular Formula | C30H48O4 |
| Exact Mass | 472.35526 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8J0wLTfYSvJ |
|---|---|
| Name | 3,4-Seco-olean-12-ene-3,28-dioic-acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 472.355260022 u |
| Formula | C30H48O4 |
| InChI | InChI=1S/C30H48O4/c1-19(2)20-10-13-29(7)23(27(20,5)12-11-24(31)32)9-8-21-22-18-26(3,4)14-16-30(22,25(33)34)17-15-28(21,29)6/h8,19-20,22-23H,9-18H2,1-7H3,(H,31,32)(H,33,34)/t20?,22?,23?,27-,28+,29+,30-/m0/s1 |
| InChIKey | NQCJFEBTNHJJIB-FQANCPSYSA-N |
| Molecular Weight | 472.710 g/mol |
| SMILES | C(=O)(CC[C@]1(C(C(C)C)CC[C@]2(C)C1CC=C1[C@@]2(C)CC[C@]2(C(=O)O)C1CC(C)(C)CC2)C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.948848 |