| SpectraBase Compound ID | 7PrxAnYpwsG |
|---|---|
| InChI | InChI=1S/C31H42N2O13/c1-16(34)32-19-7-3-17(4-8-19)11-18-5-9-20(10-6-18)33-31(41)44-15-22-21(25(35)29(39)30(40)46-22)12-43-14-24-27(37)28(38)26(36)23(45-24)13-42-2/h3-10,21-30,35-40H,11-15H2,1-2H3,(H,32,34)(H,33,41)/t21-,22-,23-,24+,25+,26-,27+,28+,29-,30?/m1/s1 |
| InChIKey | ZLUUZFLWAUFRPF-HOBNOJMCSA-N |
| Mol Weight | 650.7 g/mol |
| Molecular Formula | C31H42N2O13 |
| Exact Mass | 650.268689 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 8k1fRjygqM2 |
|---|---|
| Name | Polyurethane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 650.268689407 u |
| Formula | C31H42N2O13 |
| InChI | InChI=1S/C31H42N2O13/c1-16(34)32-19-7-3-17(4-8-19)11-18-5-9-20(10-6-18)33-31(41)44-15-22-21(25(35)29(39)30(40)46-22)12-43-14-24-27(37)28(38)26(36)23(45-24)13-42-2/h3-10,21-30,35-40H,11-15H2,1-2H3,(H,32,34)(H,33,41)/t21-,22-,23-,24+,25+,26-,27+,28+,29-,30?/m1/s1 |
| InChIKey | ZLUUZFLWAUFRPF-HOBNOJMCSA-N |
| Molecular Weight | 650.678 g/mol |
| Nominal Mass | 650 u |
| SMILES | O[C@@]1([C@]([C@](COC[C@]2([C@@]([C@](C(O[C@@]2(COC(NC2=CC=C(C=C2)CC2=CC=C(C=C2)NC(=O)C)=O)[H])O)(O)[H])(O)[H])[H])(O[C@]([C@@]1([H])O)([H])COC)[H])(O)[H])[H] |
| Spectrum/Structure Validation Score (Raman) | 0.933058 |