| SpectraBase Compound ID | JXdxgO4MDHs |
|---|---|
| InChI | InChI=1S/C43H54N2O19/c1-22(46)44-31-13-9-29(10-14-31)17-30-11-15-32(16-12-30)45-43(53)56-21-34-33(37(57-23(2)47)41(61-27(6)51)42(64-34)62-28(7)52)18-55-20-36-39(59-25(4)49)40(60-26(5)50)38(58-24(3)48)35(63-36)19-54-8/h9-16,33-42H,17-21H2,1-8H3,(H,44,46)(H,45,53)/t33-,34-,35-,36+,37+,38-,39+,40+,41-,42?/m1/s1 |
| InChIKey | VLLSQDXVPIPSTF-MKTUAVQOSA-N |
| Mol Weight | 902.9 g/mol |
| Molecular Formula | C43H54N2O19 |
| Exact Mass | 902.332078 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 7pBPNiiHOr8 |
|---|---|
| Name | Poly(ester urethane) |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 902.332077508 u |
| Formula | C43H54N2O19 |
| InChI | InChI=1S/C43H54N2O19/c1-22(46)44-31-13-9-29(10-14-31)17-30-11-15-32(16-12-30)45-43(53)56-21-34-33(37(57-23(2)47)41(61-27(6)51)42(64-34)62-28(7)52)18-55-20-36-39(59-25(4)49)40(60-26(5)50)38(58-24(3)48)35(63-36)19-54-8/h9-16,33-42H,17-21H2,1-8H3,(H,44,46)(H,45,53)/t33-,34-,35-,36+,37+,38-,39+,40+,41-,42?/m1/s1 |
| InChIKey | VLLSQDXVPIPSTF-MKTUAVQOSA-N |
| Molecular Weight | 902.900 g/mol |
| Nominal Mass | 902 u |
| SMILES | N(C(=O)OC[C@]1(OC([C@]([C@@](OC(=O)C)([C@]1([H])COC[C@]1([C@]([C@@](OC(=O)C)([C@]([C@@](O1)([H])COC)([H])OC(=O)C)[H])([H])OC(=O)C)[H])[H])([H])OC(=O)C)OC(=O)C)[H])C1=CC=C(C=C1)CC1=CC=C(C=C1)NC(C)=O |
| Spectrum/Structure Validation Score (Raman) | 0.902966 |