| SpectraBase Compound ID | SmNoLVjXL1 |
|---|---|
| InChI | InChI=1S/C28H37ClN2O7/c1-16-8-7-9-24(37-6)28(35)15-23(38-27(34)30-28)18(3)11-17(2)21(32)14-25(33)31(4)20-12-19(10-16)13-22(36-5)26(20)29/h7-9,11-13,18,21,23-24,32,35H,10,14-15H2,1-6H3,(H,30,34)/b9-7+,16-8+,17-11+ |
| InChIKey | VOMDBFPWVHDWOX-XRBZWANYSA-N |
| Mol Weight | 549.1 g/mol |
| Molecular Formula | C28H37ClN2O7 |
| Exact Mass | 548.228929 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2shOdo0yl69 |
|---|---|
| Name | 4,5-Deoxymaytansinol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 548.228929232 u |
| Formula | C28H37ClN2O7 |
| InChI | InChI=1S/C28H37ClN2O7/c1-16-8-7-9-24(37-6)28(35)15-23(38-27(34)30-28)18(3)11-17(2)21(32)14-25(33)31(4)20-12-19(10-16)13-22(36-5)26(20)29/h7-9,11-13,18,21,23-24,32,35H,10,14-15H2,1-6H3,(H,30,34)/b9-7+,16-8+,17-11+ |
| InChIKey | VOMDBFPWVHDWOX-XRBZWANYSA-N |
| Molecular Weight | 549.064 g/mol |
| SMILES | C1(OC2CC(N1)(C(\C=C\C=C\(CC1=CC(N(C(CC(\C(=C\C2C)C)O)=O)C)=C(C(=C1)OC)Cl)C)OC)O)=O |