| SpectraBase Compound ID | 8f1sjCTdQWa |
|---|---|
| InChI | InChI=1S/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h13,15,17,19-24H,6-12,14,16H2,1-5H3/t17-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | SWHWAFFISKDSIL-VCRDOGAPSA-N |
| Mol Weight | 430.6 g/mol |
| Molecular Formula | C27H42O4 |
| Exact Mass | 430.30831 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5zuXjCLUPGB |
|---|---|
| Name | Chol-11-en-24-oic acid, 3-(acetyloxy)-, methyl ester, (3.alpha.,5.beta.)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 430.308309828 u |
| Formula | C27H42O4 |
| InChI | InChI=1S/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h13,15,17,19-24H,6-12,14,16H2,1-5H3/t17-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChIKey | SWHWAFFISKDSIL-VCRDOGAPSA-N |
| Molecular Weight | 430.629 g/mol |
| SMILES | C[C@]12[C@]([C@]3([C@](C=C2)([C@]2(C)[C@](CC3)(C[C@@](CC2)(OC(C)=O)[H])[H])[H])[H])(CC[C@@]1([C@@](CCC(OC)=O)(C)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.920708 |