| SpectraBase Compound ID | CmzWqb2PB6k |
|---|---|
| InChI | InChI=1S/C33H46O3/c1-4-5-6-7-8-12-15-25-16-17-28-30(31(36)24-13-10-9-11-14-24)29(19-21-32(25,28)2)33(3)20-18-27(35)22-26(33)23-34/h9-11,13-14,22-23,25,28-30H,4-8,12,15-21H2,1-3H3/t25?,28?,29?,30?,32-,33+/m1/s1 |
| InChIKey | VGGDICVQWALDCO-DRWMUVDCSA-N |
| Mol Weight | 490.7 g/mol |
| Molecular Formula | C33H46O3 |
| Exact Mass | 490.344695 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LcIAWdJvIbT |
|---|---|
| Name | 3,7-Dioxo-6,7-seco-7-phenylcholes-4-ene-5-carboxaldehyde |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 490.344695338 u |
| Formula | C33H46O3 |
| InChI | InChI=1S/C33H46O3/c1-4-5-6-7-8-12-15-25-16-17-28-30(31(36)24-13-10-9-11-14-24)29(19-21-32(25,28)2)33(3)20-18-27(35)22-26(33)23-34/h9-11,13-14,22-23,25,28-30H,4-8,12,15-21H2,1-3H3/t25?,28?,29?,30?,32-,33+/m1/s1 |
| InChIKey | VGGDICVQWALDCO-DRWMUVDCSA-N |
| Molecular Weight | 490.728 g/mol |
| SMILES | C1(C2[C@](C(CCCCCCCC)CC2)(C)CCC1[C@@]1(C(=CC(CC1)=O)C=O)C)C(=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.834542 |