| SpectraBase Compound ID | 8aN5LHPbQLL |
|---|---|
| InChI | InChI=1S/C25H32N2O12/c1-13(26-25(33)35-11-18-9-7-6-8-10-18)23(32)27-20-22(37-16(4)30)21(36-15(3)29)19(12-34-14(2)28)39-24(20)38-17(5)31/h6-10,13,19-22,24H,11-12H2,1-5H3,(H,26,33)(H,27,32)/t13?,19-,20-,21-,22-,24-/m1/s1 |
| InChIKey | USMJALLVXUDHIV-YOQTYSJMSA-N |
| Mol Weight | 552.5 g/mol |
| Molecular Formula | C25H32N2O12 |
| Exact Mass | 552.195524 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KeMfonSOADe |
|---|---|
| Name | 1,3,4,6-Tetra-o-acetyl-N-(N-benzyloxycarbonyl-dl-alanyl)-beta-D-glucosamine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 552.195524466 u |
| Formula | C25H32N2O12 |
| InChI | InChI=1S/C25H32N2O12/c1-13(26-25(33)35-11-18-9-7-6-8-10-18)23(32)27-20-22(37-16(4)30)21(36-15(3)29)19(12-34-14(2)28)39-24(20)38-17(5)31/h6-10,13,19-22,24H,11-12H2,1-5H3,(H,26,33)(H,27,32)/t13?,19-,20-,21-,22-,24-/m1/s1 |
| InChIKey | USMJALLVXUDHIV-YOQTYSJMSA-N |
| Molecular Weight | 552.533 g/mol |
| SMILES | C1=CC=C(C=C1)COC(NC(C)C(=O)N[C@]1([C@@](O[C@@]([C@]([C@@]1(OC(=O)C)[H])(OC(=O)C)[H])(COC(=O)C)[H])(OC(=O)C)[H])[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976887 |