| SpectraBase Compound ID | 22vBRHswHqb |
|---|---|
| InChI | InChI=1S/C35H43ClN2O7/c1-6-22(2)32-35(42)44-29(23(3)15-16-25-11-8-7-9-12-25)13-10-14-31(39)38-28(33(40)37-21-24(4)34(41)45-32)20-26-17-18-30(43-5)27(36)19-26/h7-12,14-19,22-24,28-29,32H,6,13,20-21H2,1-5H3,(H,37,40)(H,38,39)/b14-10+,16-15+/t22-,23?,24+,28+,29-,32-/m0/s1 |
| InChIKey | CCZRCVCMUDRTLT-WZXKESSESA-N |
| Mol Weight | 639.2 g/mol |
| Molecular Formula | C35H43ClN2O7 |
| Exact Mass | 638.275879 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AR8uWd6cz42 |
|---|---|
| Name | Cryptophycin-18 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 638.275879426 u |
| Formula | C35H43ClN2O7 |
| InChI | InChI=1S/C35H43ClN2O7/c1-6-22(2)32-35(42)44-29(23(3)15-16-25-11-8-7-9-12-25)13-10-14-31(39)38-28(33(40)37-21-24(4)34(41)45-32)20-26-17-18-30(43-5)27(36)19-26/h7-12,14-19,22-24,28-29,32H,6,13,20-21H2,1-5H3,(H,37,40)(H,38,39)/b14-10+,16-15+/t22-,23?,24+,28+,29-,32-/m0/s1 |
| InChIKey | CCZRCVCMUDRTLT-WZXKESSESA-N |
| Molecular Weight | 639.189 g/mol |
| SMILES | C1(O[C@](C(O[C@@](C\C=C\C(N[C@@](C(NC[C@]1(C)[H])=O)(CC1=CC(Cl)=C(C=C1)OC)[H])=O)(C(\C=C\C1=CC=CC=C1)C)[H])=O)([C@](CC)(C)[H])[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.955167 |