| SpectraBase Compound ID | 62G6WEpFJNo |
|---|---|
| InChI | InChI=1S/C34H50O9/c1-18-11-14-34(28(39)40)16-15-30(5)21(25(34)33(18,8)41)9-10-23-29(4)17-22(42-19(2)35)26(43-20(3)36)32(7,27(37)38)24(29)12-13-31(23,30)6/h9,18,22-26,41H,10-17H2,1-8H3,(H,37,38)(H,39,40)/t18-,22-,23-,24?,25-,26+,29-,30-,31-,32?,33-,34+/m1/s1 |
| InChIKey | YOFQGOPKBFTSNZ-LZCRGQGBSA-N |
| Mol Weight | 602.8 g/mol |
| Molecular Formula | C34H50O9 |
| Exact Mass | 602.345483 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | ATiQvuBmLPN |
|---|---|
| Name | Diacetyl-vismiaefolic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 602.345483181 u |
| Formula | C34H50O9 |
| InChI | InChI=1S/C34H50O9/c1-18-11-14-34(28(39)40)16-15-30(5)21(25(34)33(18,8)41)9-10-23-29(4)17-22(42-19(2)35)26(43-20(3)36)32(7,27(37)38)24(29)12-13-31(23,30)6/h9,18,22-26,41H,10-17H2,1-8H3,(H,37,38)(H,39,40)/t18-,22-,23-,24?,25-,26+,29-,30-,31-,32?,33-,34+/m1/s1 |
| InChIKey | YOFQGOPKBFTSNZ-LZCRGQGBSA-N |
| Molecular Weight | 602.765 g/mol |
| SMILES | C1(C2[C@]([C@]3(CC=C4[C@]([C@@]3(CC2)C)(CC[C@@]2(C(=O)O)CC[C@]([C@]([C@@]42[H])(O)C)(C)[H])C)[H])(C)C[C@]([C@@]1(OC(=O)C)[H])(OC(=O)C)[H])(C(=O)O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.916446 |