| SpectraBase Compound ID | DE578MgHUm2 |
|---|---|
| InChI | InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22-,23+,24-,25-,27+,28-,29+,30+/m0/s1 |
| InChIKey | RYHMCEZDZZBPAQ-ZHWHNTLZSA-N |
| Mol Weight | 440.7 g/mol |
| Molecular Formula | C30H48O2 |
| Exact Mass | 440.365431 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LDNQZxWRLqB |
|---|---|
| Name | 3.beta.-Hydroxylup-20(29)-en-30-al |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.365430784 u |
| Formula | C30H48O2 |
| InChI | InChI=1S/C30H48O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22-,23+,24-,25-,27+,28-,29+,30+/m0/s1 |
| InChIKey | RYHMCEZDZZBPAQ-ZHWHNTLZSA-N |
| Molecular Weight | 440.712 g/mol |
| SMILES | [C@]12([C@]3([C@]([C@]4(CC[C@@](C([C@@]4(CC3)[H])(C)C)(O)[H])C)([H])CC[C@]2([C@@]2([C@](C(=C)C=O)(CC[C@@]2(CC1)C)[H])[H])[H])C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.929752 |