| SpectraBase Compound ID | AayP8sD1gMH |
|---|---|
| InChI | InChI=1S/C35H45ClN2O8/c1-21(2)15-31-35(43)45-30(22(3)11-12-24-9-7-6-8-10-24)18-26(39)19-32(40)38-28(33(41)37-20-23(4)34(42)46-31)17-25-13-14-29(44-5)27(36)16-25/h6-14,16,21-23,26,28,30-31,39H,15,17-20H2,1-5H3,(H,37,41)(H,38,40)/b12-11+/t22?,23-,26-,28-,30+,31+/m1/s1 |
| InChIKey | JFPRSGZLRPUHFQ-KIMIFVSQSA-N |
| Mol Weight | 657.2 g/mol |
| Molecular Formula | C35H45ClN2O8 |
| Exact Mass | 656.286444 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | D76Z6dKf5uv |
|---|---|
| Name | Cryptophycin-30 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 656.286444109 u |
| Formula | C35H45ClN2O8 |
| InChI | InChI=1S/C35H45ClN2O8/c1-21(2)15-31-35(43)45-30(22(3)11-12-24-9-7-6-8-10-24)18-26(39)19-32(40)38-28(33(41)37-20-23(4)34(42)46-31)17-25-13-14-29(44-5)27(36)16-25/h6-14,16,21-23,26,28,30-31,39H,15,17-20H2,1-5H3,(H,37,41)(H,38,40)/b12-11+/t22?,23-,26-,28-,30+,31+/m1/s1 |
| InChIKey | JFPRSGZLRPUHFQ-KIMIFVSQSA-N |
| Molecular Weight | 657.204 g/mol |
| SMILES | C1(O[C@](C(O[C@@](C[C@](O)([H])CC(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)(CC(C)C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.888627 |