| SpectraBase Compound ID | 41qR8Ekb80w |
|---|---|
| InChI | InChI=1S/C38H55NO5/c1-23(9-8-10-24(2)35(41)39-34(36(42)44-7)26-11-13-27(43-6)14-12-26)29-17-18-31-28-15-16-30-25(3)33(40)20-22-38(30,5)32(28)19-21-37(29,31)4/h10-14,23,25,29-30,32-34,40H,8-9,15-22H2,1-7H3,(H,39,41)/b24-10+/t23-,25+,29?,30?,32?,33+,34+,37-,38+/m1/s1 |
| InChIKey | QCZDOJVNRIXLCD-VPJQVOISSA-N |
| Mol Weight | 605.9 g/mol |
| Molecular Formula | C38H55NO5 |
| Exact Mass | 605.408024 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | F8QpYJGIlrd |
|---|---|
| Name | Polymastiamide C - methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 605.408023870 u |
| Formula | C38H55NO5 |
| InChI | InChI=1S/C38H55NO5/c1-23(9-8-10-24(2)35(41)39-34(36(42)44-7)26-11-13-27(43-6)14-12-26)29-17-18-31-28-15-16-30-25(3)33(40)20-22-38(30,5)32(28)19-21-37(29,31)4/h10-14,23,25,29-30,32-34,40H,8-9,15-22H2,1-7H3,(H,39,41)/b24-10+/t23-,25+,29?,30?,32?,33+,34+,37-,38+/m1/s1 |
| InChIKey | QCZDOJVNRIXLCD-VPJQVOISSA-N |
| Molecular Weight | 605.860 g/mol |
| SMILES | C1=2[C@@](C([C@@](CC\C=C\(C(N[C@](C(=O)OC)(C3=CC=C(C=C3)OC)[H])=O)C)(C)[H])CC1)(CCC1[C@]3(CC[C@@]([C@](C3CCC21)(C)[H])(O)[H])C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.884042 |