| SpectraBase Compound ID | 8gJAT0CXNVL |
|---|---|
| InChI | InChI=1S/C29H44O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h12,14,17,20-25,27H,7-11,13,15-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1 |
| InChIKey | CZAQECWMDFKTQA-JSWGAMEVSA-N |
| Mol Weight | 488.7 g/mol |
| Molecular Formula | C29H44O6 |
| Exact Mass | 488.313789 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4IKziKYMc8C |
|---|---|
| Name | Chol-11-en-24-oic acid, 3,7-bis(acetyloxy)-, methyl ester, (3.alpha.,5.beta.,7.alpha.)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 488.313789131 u |
| Formula | C29H44O6 |
| InChI | InChI=1S/C29H44O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h12,14,17,20-25,27H,7-11,13,15-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1 |
| InChIKey | CZAQECWMDFKTQA-JSWGAMEVSA-N |
| Molecular Weight | 488.665 g/mol |
| SMILES | C(O[C@]1([C@@]2([C@@]([C@@]3([C@](C1)(C[C@](OC(C)=O)(CC3)[H])[H])C)(C=C[C@]1([C@]2(CC[C@@]1([C@@](CCC(OC)=O)(C)[H])[H])[H])C)[H])[H])[H])(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.916598 |