| SpectraBase Compound ID | 8TEEpdMEI7P |
|---|---|
| InChI | InChI=1S/C39H66O4/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-33-39(41)43-38-34-37(42-36(38)32-28-9-6-3)35(40)31-29-26-24-13-11-8-5-2/h5,14-15,17-18,20-21,23,25,35-38,40H,2,4,6-13,16,19,22,24,26-34H2,1,3H3/b15-14+,18-17+,21-20+,25-23+/t35-,36-,37-,38+/m1/s1 |
| InChIKey | PNOKQQPPAQVXES-AWMZPHDFSA-N |
| Mol Weight | 599.0 g/mol |
| Molecular Formula | C39H66O4 |
| Exact Mass | 598.496111 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5YcWNXVjl0Q |
|---|---|
| Name | (6S,7S,9R,10R)-6,9-Epoxynonadec-18-ene-7,10-diol 7 icosa-5',8'-11',14'-tetraeneoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 598.496110601 u |
| Formula | C39H66O4 |
| InChI | InChI=1S/C39H66O4/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-25-27-30-33-39(41)43-38-34-37(42-36(38)32-28-9-6-3)35(40)31-29-26-24-13-11-8-5-2/h5,14-15,17-18,20-21,23,25,35-38,40H,2,4,6-13,16,19,22,24,26-34H2,1,3H3/b15-14+,18-17+,21-20+,25-23+/t35-,36-,37-,38+/m1/s1 |
| InChIKey | PNOKQQPPAQVXES-AWMZPHDFSA-N |
| Molecular Weight | 598.953 g/mol |
| SMILES | [C@@]1(O[C@@]([C@](C1)(OC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\CCCCC)[H])(CCCCC)[H])([C@](O)(CCCCCCCC=C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.887463 |