![(S)-2-Amino-5-[4-fluorobenzene]pent-4-ynoic acid-Ni-(S)-N-(benzylprolyl)aminobenzophenone](/api/spectrum/CiOe9S53c6x/structure.png?h=300&w=458 "(S)-2-Amino-5-[4-fluorobenzene]pent-4-ynoic acid-Ni-(S)-N-(benzylprolyl)aminobenzophenone")
| SpectraBase Compound ID | 5kKvN7Im1um |
|---|---|
| InChI | InChI=1S/C36H32FN3O3.Ni/c37-29-22-20-26(21-23-29)13-9-18-32(36(42)43)38-34(28-14-5-2-6-15-28)30-16-7-8-17-31(30)39-35(41)33-19-10-24-40(33)25-27-11-3-1-4-12-27;/h1-8,11-12,14-17,20-23,32-33H,10,18-19,24-25H2,(H2,38,39,41,42,43);/q;+2/p-2/t32-,33-;/m0./s1 |
| InChIKey | VKPYZUZWVGTSPZ-MLGYITDRSA-L |
| Mol Weight | 630.3 g/mol |
| Molecular Formula | C36H30FN3NiO3 |
| Exact Mass | 629.162462 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | CiOe9S53c6x |
|---|---|
| Name | (S)-2-Amino-5-[4-fluorobenzene]pent-4-ynoic acid-Ni-(S)-N-(benzylprolyl)aminobenzophenone |
| Alternate Name(s) | Nickel(II) (benzyl-L-prolyl)(2-((((S)-1-carboxylato-4-(4-fluorophenyl)but-3-yn-1-yl)imino)(phenyl)methyl)phenyl)amide |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C36H30FN3NiO3 |
| InChI | InChI=1S/C36H32FN3O3.Ni/c37-29-22-20-26(21-23-29)13-9-18-32(36(42)43)38-34(28-14-5-2-6-15-28)30-16-7-8-17-31(30)39-35(41)33-19-10-24-40(33)25-27-11-3-1-4-12-27;/h1-8,11-12,14-17,20-23,32-33H,10,18-19,24-25H2,(H2,38,39,41,42,43);/q;+2/p-2/t32-,33-;/m0./s1 |
| InChIKey | VKPYZUZWVGTSPZ-MLGYITDRSA-L |
| Molecular Weight | 630.346 g/mol |
| SMILES | [Ni+2].c1ccc(c(c1)[N-]C(=O)[C@]1(N(CCC1)Cc1ccccc1)[H])C(=N[C@](C([O-])=O)(CC#Cc1ccc(cc1)F)[H])c1ccccc1 |
| SPLASH | splash10-0296-9750023000-199bc0e74852f6a58631 |
| Source of Spectrum | RSA-5-107407-2g |
| Wiley ID | 1802770 |