![Cyclo[(2S)-amino-10-chloro-8(S),9(R)-isopropylideneswcanoyl)dimethylglycyl(S)-phenylalanyl(R)-prolyl]](/api/spectrum/E7DtHtYfayl/structure.png?h=300&w=458 "Cyclo[(2S)-amino-10-chloro-8(S),9(R)-isopropylideneswcanoyl)dimethylglycyl(S)-phenylalanyl(R)-prolyl]")
| SpectraBase Compound ID | 6MudGwp2Qat |
|---|---|
| InChI | InChI=1S/C31H45ClN4O6/c1-20-27(37)34-23(18-21-12-7-5-8-13-21)30(40)36-17-11-15-24(36)28(38)33-22(29(39)35(20)4)14-9-6-10-16-25-26(19-32)42-31(2,3)41-25/h5,7-8,12-13,20,22-26H,6,9-11,14-19H2,1-4H3,(H,33,38)(H,34,37)/t20-,22-,23-,24+,25-,26-/m0/s1 |
| InChIKey | XVMWOHZGBZVZMD-FNAYAPLWSA-N |
| Mol Weight | 605.2 g/mol |
| Molecular Formula | C31H45ClN4O6 |
| Exact Mass | 604.302763 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | E7DtHtYfayl |
|---|---|
| Name | Cyclo[(2S)-amino-10-chloro-8(S),9(R)-isopropylideneswcanoyl)dimethylglycyl(S)-phenylalanyl(R)-prolyl] |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 604.302762879 u |
| Formula | C31H45ClN4O6 |
| InChI | InChI=1S/C31H45ClN4O6/c1-20-27(37)34-23(18-21-12-7-5-8-13-21)30(40)36-17-11-15-24(36)28(38)33-22(29(39)35(20)4)14-9-6-10-16-25-26(19-32)42-31(2,3)41-25/h5,7-8,12-13,20,22-26H,6,9-11,14-19H2,1-4H3,(H,33,38)(H,34,37)/t20-,22-,23-,24+,25-,26-/m0/s1 |
| InChIKey | XVMWOHZGBZVZMD-FNAYAPLWSA-N |
| Molecular Weight | 605.176 g/mol |
| SMILES | C1(N2[C@@](C(N[C@](C(N([C@](C(N[C@]1(CC=1C=CC=CC1)[H])=O)(C)[H])C)=O)(CCCCC[C@@]1(OC(C)(C)O[C@]1(CCl)[H])[H])[H])=O)(CCC2)[H])=O |