| SpectraBase Compound ID | DFzR4z5cZmS |
|---|---|
| InChI | InChI=1S/C44H70O19.C28H38O19.C12H22O11/c1-9-17-29(45)53-25-27-37(57-31(47)19-11-3)39(58-32(48)20-12-4)42(61-35(51)23-15-7)44(56-27)63-38-28(26-54-30(46)18-10-2)55-43(62-36(52)24-16-8)41(60-34(50)22-14-6)40(38)59-33(49)21-13-5;1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h27-28,37-44H,9-26H2,1-8H3;19-28H,9-10H2,1-8H3;3-20H,1-2H2/t27-,28-,37-,38-,39+,40+,41-,42-,43+,44+;19-,20-,21-,22-,23+,24+,25-,26-,27-,28+;3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m111/s1 |
| InChIKey | WGKMZYZRLDSCLX-OLZTYWLQSA-N |
| Mol Weight | 1923.9 g/mol |
| Molecular Formula | C84H130O49 |
| Exact Mass | 1922.768071 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IqytmhKcMjH |
|---|---|
| Name | Cellulose acetate butyrate, 17 wt.% butyryl content |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1922.768070517 u |
| Formula | C84H130O49 |
| InChI | InChI=1S/C44H70O19.C28H38O19.C12H22O11/c1-9-17-29(45)53-25-27-37(57-31(47)19-11-3)39(58-32(48)20-12-4)42(61-35(51)23-15-7)44(56-27)63-38-28(26-54-30(46)18-10-2)55-43(62-36(52)24-16-8)41(60-34(50)22-14-6)40(38)59-33(49)21-13-5;1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h27-28,37-44H,9-26H2,1-8H3;19-28H,9-10H2,1-8H3;3-20H,1-2H2/t27-,28-,37-,38-,39+,40+,41-,42-,43+,44+;19-,20-,21-,22-,23+,24+,25-,26-,27-,28+;3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m111/s1 |
| InChIKey | WGKMZYZRLDSCLX-OLZTYWLQSA-N |
| Molecular Weight | 1923.915 g/mol |
| SMILES | [C@]1([C@@]([C@@](O)([C@@]([C@](O1)(CO)[H])(O)[H])[H])(O)[H])(O[C@]1([C@@]([C@@](O)([C@@](O[C@@]1(CO)[H])(O)[H])[H])(O)[H])[H])[H].[C@@]1([C@]([C@](OC(=O)C)([C@](O[C@]1(O[C@]1([C@@]([C@@](OC(=O)C)([C@@](O[C@@]1(COC(=O)C)[H])(OC(=O)C)[H])[H])(OC(=O)C)[H])[H])[H])(COC(=O)C)[H])[H])(OC(=O)C)[H])(OC(=O)C)[H].[C@@]1([C@]([C@](OC(=O)CCC)([C@](O[C@]1(O[C@]1([C@@]([C@@](OC(=O)CCC)([C@@](O[C@@]1(COC(=O)CCC)[H])(OC(=O)CCC)[H])[H])(OC(=O)CCC)[H])[H])[H])(COC(=O)CCC)[H])[H])(OC(=O)CCC)[H])(OC(=O)CCC)[H] |