| SpectraBase Compound ID | 225pYmRgXle |
|---|---|
| InChI | InChI=1S/C33H39N3O7S/c1-3-22(2)29(32(40)41)36-30(38)27(18-23-14-16-26(37)17-15-23)34-31(39)28(21-44-20-25-12-8-5-9-13-25)35-33(42)43-19-24-10-6-4-7-11-24/h4-17,22,27-29,37H,3,18-21H2,1-2H3,(H,34,39)(H,35,42)(H,36,38)(H,40,41) |
| InChIKey | YCKWTCOTAUGFCR-UHFFFAOYSA-N |
| Mol Weight | 621.7 g/mol |
| Molecular Formula | C33H39N3O7S |
| Exact Mass | 621.250872 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3uYI4rM0wU8 |
|---|---|
| Name | N-Carbobenzyloxy-S-benzylcysteinyl-tyrosyl-isoleucine |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 621.250871775 u |
| Formula | C33H39N3O7S |
| InChI | InChI=1S/C33H39N3O7S/c1-3-22(2)29(32(40)41)36-30(38)27(18-23-14-16-26(37)17-15-23)34-31(39)28(21-44-20-25-12-8-5-9-13-25)35-33(42)43-19-24-10-6-4-7-11-24/h4-17,22,27-29,37H,3,18-21H2,1-2H3,(H,34,39)(H,35,42)(H,36,38)(H,40,41) |
| InChIKey | YCKWTCOTAUGFCR-UHFFFAOYSA-N |
| Molecular Weight | 621.749 g/mol |
| SMILES | CCC(C(C(O)=O)NC(=O)C(NC(C(CSCC1=CC=CC=C1)NC(OCC1=CC=CC=C1)=O)=O)CC1=CC=C(C=C1)O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.95116 |