| SpectraBase Compound ID | HxU7iDgMN6o |
|---|---|
| InChI | InChI=1S/C34H41ClN2O8/c1-20(2)15-29-34(41)43-24(18-28-31(44-28)23-9-6-5-7-10-23)11-8-12-30(38)37-26(32(39)36-19-21(3)33(40)45-29)17-22-13-14-27(42-4)25(35)16-22/h5-10,12-14,16,20-21,24,26,28-29,31H,11,15,17-19H2,1-4H3,(H,36,39)(H,37,38)/b12-8+/t21-,24+,26-,28-,29+,31+/m1/s1 |
| InChIKey | AQLHQIPWEIVGRR-BZHFAPFASA-N |
| Mol Weight | 641.2 g/mol |
| Molecular Formula | C34H41ClN2O8 |
| Exact Mass | 640.255144 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BiuiJyveWrz |
|---|---|
| Name | Cryptophycin-28 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 640.255143980 u |
| Formula | C34H41ClN2O8 |
| InChI | InChI=1S/C34H41ClN2O8/c1-20(2)15-29-34(41)43-24(18-28-31(44-28)23-9-6-5-7-10-23)11-8-12-30(38)37-26(32(39)36-19-21(3)33(40)45-29)17-22-13-14-27(42-4)25(35)16-22/h5-10,12-14,16,20-21,24,26,28-29,31H,11,15,17-19H2,1-4H3,(H,36,39)(H,37,38)/b12-8+/t21-,24+,26-,28-,29+,31+/m1/s1 |
| InChIKey | AQLHQIPWEIVGRR-BZHFAPFASA-N |
| Molecular Weight | 641.161 g/mol |
| SMILES | [C@]1(O[C@]1(C=1C=CC=CC1)[H])(C[C@]1(OC([C@@](OC([C@@](CNC([C@](NC(\C=C\C1)=O)(CC1=CC(Cl)=C(C=C1)OC)[H])=O)(C)[H])=O)(CC(C)C)[H])=O)[H])[H] |