| SpectraBase Compound ID | HUV6zYTkcdj |
|---|---|
| InChI | InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1 |
| InChIKey | HXWLKAXCQLXHML-UMQPZAPUSA-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 | 18ncJBgTZVY |
|---|---|
| Name | 3-alpha,23-Dihydroxy-lup-20(29)-en-28-oic-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/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1 |
| InChIKey | HXWLKAXCQLXHML-UMQPZAPUSA-N |
| Molecular Weight | 472.710 g/mol |
| SMILES | [C@]1(O)(CC[C@]2([C@]([C@]1(C)CO)(CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]1([C@@]2([C@@](CC1)(C(C)=C)[H])[H])C(=O)O)C)[H])[H])C)[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.861661 |