| SpectraBase Compound ID | 16frYNsYfUH |
|---|---|
| InChI | InChI=1S/C30H48O5/c1-19(8-11-26(32)33-4)22-9-10-23-28-24(13-15-30(22,23)3)29(2)14-12-21(31)17-20(29)18-25(28)35-27-7-5-6-16-34-27/h19-20,22-25,27-28H,5-18H2,1-4H3/t19-,20+,22-,23+,24+,25-,27?,28+,29+,30-/m1/s1 |
| InChIKey | BAGKWQTVADMQID-UONGXMNQSA-N |
| Mol Weight | 488.7 g/mol |
| Molecular Formula | C30H48O5 |
| Exact Mass | 488.350175 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CxQQovDtr0z |
|---|---|
| Name | Methyl 7.alpha.-(2'-tetahydropyranyloxy)-3-oxo-5.beta.-cholanoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 488.350174641 u |
| Formula | C30H48O5 |
| InChI | InChI=1S/C30H48O5/c1-19(8-11-26(32)33-4)22-9-10-23-28-24(13-15-30(22,23)3)29(2)14-12-21(31)17-20(29)18-25(28)35-27-7-5-6-16-34-27/h19-20,22-25,27-28H,5-18H2,1-4H3/t19-,20+,22-,23+,24+,25-,27?,28+,29+,30-/m1/s1 |
| InChIKey | BAGKWQTVADMQID-UONGXMNQSA-N |
| Molecular Weight | 488.709 g/mol |
| SMILES | C1(CC[C@]2([C@@](C1)(C[C@]([C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCC(OC)=O)(C)[H])[H])[H])C)[H])[H])(OC1CCCCO1)[H])[H])C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.950978 |