![(S)-2-Amino-5-[4-(trifluoromethyl)benzene]pent-4-ynoic acid-Ni-(S)-N-(benzylprolyl)aminobenzophenone](/api/spectrum/LhGRBIOQ97g/structure.png?h=300&w=458 "(S)-2-Amino-5-[4-(trifluoromethyl)benzene]pent-4-ynoic acid-Ni-(S)-N-(benzylprolyl)aminobenzophenone")
| SpectraBase Compound ID | 2TmSPNlFIvG |
|---|---|
| InChI | InChI=1S/C37H32F3N3O3.Ni/c38-37(39,40)29-22-20-26(21-23-29)13-9-18-32(36(45)46)41-34(28-14-5-2-6-15-28)30-16-7-8-17-31(30)42-35(44)33-19-10-24-43(33)25-27-11-3-1-4-12-27;/h1-8,11-12,14-17,20-23,32-33H,10,18-19,24-25H2,(H2,41,42,44,45,46);/q;+2/p-2/t32-,33-;/m0./s1 |
| InChIKey | WKMTYMULXZPROV-MLGYITDRSA-L |
| Mol Weight | 680.4 g/mol |
| Molecular Formula | C37H30F3N3NiO3 |
| Exact Mass | 679.159268 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | LhGRBIOQ97g |
|---|---|
| Name | (S)-2-Amino-5-[4-(trifluoromethyl)benzene]pent-4-ynoic acid-Ni-(S)-N-(benzylprolyl)aminobenzophenone |
| Alternate Name(s) | Nickel(II) (benzyl-L-prolyl)(2-((((S)-1-carboxylato-4-(4-(trifluoromethyl)phenyl)but-3-yn-1-yl)imino)(phenyl)methyl)phenyl)amide |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C37H30F3N3NiO3 |
| InChI | InChI=1S/C37H32F3N3O3.Ni/c38-37(39,40)29-22-20-26(21-23-29)13-9-18-32(36(45)46)41-34(28-14-5-2-6-15-28)30-16-7-8-17-31(30)42-35(44)33-19-10-24-43(33)25-27-11-3-1-4-12-27;/h1-8,11-12,14-17,20-23,32-33H,10,18-19,24-25H2,(H2,41,42,44,45,46);/q;+2/p-2/t32-,33-;/m0./s1 |
| InChIKey | WKMTYMULXZPROV-MLGYITDRSA-L |
| Molecular Weight | 680.354 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)C(F)(F)F)[H])c1ccccc1 |
| SPLASH | splash10-0403-8950008000-586759555f67cc46c19a |
| Source of Spectrum | RSA-5-107408-2i |
| Wiley ID | 1802772 |