![4-(4-{3-[(R)-((2S,5R)-4-Cyclopropylmethyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-butyric acid](/api/spectrum/Ek9Yf0ELF4y/structure.png?h=300&w=458 "4-(4-{3-[(R)-((2S,5R)-4-Cyclopropylmethyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-butyric acid")
| SpectraBase Compound ID | 21nT4sXQsU0 |
|---|---|
| InChI | InChI=1S/C32H44N4O4/c1-23-21-36(24(2)20-35(23)22-25-11-12-25)31(27-7-4-9-29(37)19-27)26-6-3-8-28(18-26)32(40)34-16-14-33(15-17-34)13-5-10-30(38)39/h3-4,6-9,18-19,23-25,31,37H,5,10-17,20-22H2,1-2H3,(H,38,39)/t23-,24+,31-/m1/s1 |
| InChIKey | IXIGBFJQRHSPOD-ULPIOCOXSA-N |
| Mol Weight | 548.7 g/mol |
| Molecular Formula | C32H44N4O4 |
| Exact Mass | 548.336256 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Ek9Yf0ELF4y |
|---|---|
| Name | 4-(4-{3-[(R)-((2S,5R)-4-Cyclopropylmethyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-butyric acid |
| Appearance | White solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C32H44N4O4 |
| InChI | InChI=1S/C32H44N4O4/c1-23-21-36(24(2)20-35(23)22-25-11-12-25)31(27-7-4-9-29(37)19-27)26-6-3-8-28(18-26)32(40)34-16-14-33(15-17-34)13-5-10-30(38)39/h3-4,6-9,18-19,23-25,31,37H,5,10-17,20-22H2,1-2H3,(H,38,39)/t23-,24+,31-/m1/s1 |
| InChIKey | IXIGBFJQRHSPOD-ULPIOCOXSA-N |
| Ionization Type | EI |
| Molecular Weight | 548.728 g/mol |
| SMILES | Oc1cccc([C@@](c2cccc(C(N3CCN(CCCC(O)=O)CC3)=O)c2)(N2[C@](CN([C@@](C2)(C)[H])CC2CC2)(C)[H])[H])c1 |
| SPLASH | splash10-0k92-0897070000-3bfbb3eb16b6e1776a29 |
| Source of Spectrum | CA2643677C |
| Wiley ID | 1852584 |