| SpectraBase Compound ID | Jz650574QpR |
|---|---|
| InChI | InChI=1S/C28H50O3/c1-18(2)19(3)7-8-20(4)23-9-10-24-22(13-16-29)25(12-15-27(23,24)5)28(6)14-11-21(30)17-26(28)31/h13,18-21,23-26,29-31H,7-12,14-17H2,1-6H3/b22-13-/t19-,20+,21-,23+,24-,25?,26-,27+,28+/m0/s1 |
| InChIKey | HYSOOJBWBFXRLP-FRBGAZGOSA-N |
| Mol Weight | 434.7 g/mol |
| Molecular Formula | C28H50O3 |
| Exact Mass | 434.375995 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | J8ZhdtNSqjB |
|---|---|
| Name | (7Z,24S)-24-Methyl-5,6-seco-cholest-7-ene-3.beta.,5.beta.,6-triol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 434.375995467 u |
| Formula | C28H50O3 |
| InChI | InChI=1S/C28H50O3/c1-18(2)19(3)7-8-20(4)23-9-10-24-22(13-16-29)25(12-15-27(23,24)5)28(6)14-11-21(30)17-26(28)31/h13,18-21,23-26,29-31H,7-12,14-17H2,1-6H3/b22-13-/t19-,20+,21-,23+,24-,25?,26-,27+,28+/m0/s1 |
| InChIKey | HYSOOJBWBFXRLP-FRBGAZGOSA-N |
| Molecular Weight | 434.705 g/mol |
| SMILES | [C@]12([C@](\C(=C\CO)C([C@@]3([C@](C[C@](CC3)(O)[H])(O)[H])C)CC1)(CC[C@@]2([C@@](CC[C@@](C(C)C)(C)[H])(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.865059 |