![7-(4-{3-[(R)-[(2S,5R)-4-(3-Fluoro-benzyl)-2,5-dimethyl-piperazin-1-yl]-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-heptanoic acid](/api/spectrum/GFSev44vP1T/structure.png?h=300&w=458 "7-(4-{3-[(R)-[(2S,5R)-4-(3-Fluoro-benzyl)-2,5-dimethyl-piperazin-1-yl]-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-heptanoic acid")
| SpectraBase Compound ID | BL6qgBoCz2d |
|---|---|
| InChI | InChI=1S/C38H49FN4O4/c1-28-26-43(29(2)25-42(28)27-30-10-7-14-34(39)22-30)37(32-12-9-15-35(44)24-32)31-11-8-13-33(23-31)38(47)41-20-18-40(19-21-41)17-6-4-3-5-16-36(45)46/h7-15,22-24,28-29,37,44H,3-6,16-21,25-27H2,1-2H3,(H,45,46)/t28-,29+,37-/m1/s1 |
| InChIKey | GRAOAFQBTBUHTP-OVHBWPFASA-N |
| Mol Weight | 644.8 g/mol |
| Molecular Formula | C38H49FN4O4 |
| Exact Mass | 644.373784 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | GFSev44vP1T |
|---|---|
| Name | 7-(4-{3-[(R)-[(2S,5R)-4-(3-Fluoro-benzyl)-2,5-dimethyl-piperazin-1-yl]-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-heptanoic acid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C38H49FN4O4 |
| InChI | InChI=1S/C38H49FN4O4/c1-28-26-43(29(2)25-42(28)27-30-10-7-14-34(39)22-30)37(32-12-9-15-35(44)24-32)31-11-8-13-33(23-31)38(47)41-20-18-40(19-21-41)17-6-4-3-5-16-36(45)46/h7-15,22-24,28-29,37,44H,3-6,16-21,25-27H2,1-2H3,(H,45,46)/t28-,29+,37-/m1/s1 |
| InChIKey | GRAOAFQBTBUHTP-OVHBWPFASA-N |
| Ionization Type | EI |
| Molecular Weight | 644.832 g/mol |
| SMILES | Oc1cccc([C@@](c2cccc(C(N3CCN(CCCCCCC(O)=O)CC3)=O)c2)(N2[C@](CN([C@@](C2)(C)[H])Cc2cccc(c2)F)(C)[H])[H])c1 |
| SPLASH | splash10-00ba-0900807000-0eadd74bba551c8b54aa |
| Source of Spectrum | CA2643677C |
| Wiley ID | 1852579 |