| SpectraBase Compound ID | FX4e1UnrC1 |
|---|---|
| InChI | InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/b14-10+/t22-,23+,27+,28+,29+,32-,33-/m1/s1 |
| InChIKey | XGAUXAIUGBBANH-FFGCSCSXSA-N |
| Mol Weight | 687.2 g/mol |
| Molecular Formula | C36H47ClN2O9 |
| Exact Mass | 686.297009 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 91Dgs6YFqCk |
|---|---|
| Name | Crytophycin E methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 686.297008792 u |
| Formula | C36H47ClN2O9 |
| InChI | InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/b14-10+/t22-,23+,27+,28+,29+,32-,33-/m1/s1 |
| InChIKey | XGAUXAIUGBBANH-FFGCSCSXSA-N |
| SMILES | [C@]1(O[C@@]1(C=1C=CC=CC1)[H])([C@]([C@@](OC([C@](CC(C)C)(O)[H])=O)(C\C=C\C(N[C@](C(NC[C@](C(=O)OC)(C)[H])=O)(CC=1C=C(Cl)C(=CC1)OC)[H])=O)[H])(C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.816238 |