![4-(4-{3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-butyric acid](/api/spectrum/JSOY5w4rwpW/structure.png?h=300&w=458 "4-(4-{3-[(R)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-butyric acid")
| SpectraBase Compound ID | 49N414Jkxmg |
|---|---|
| InChI | InChI=1S/C31H42N4O4/c1-4-13-34-21-24(3)35(22-23(34)2)30(26-9-6-11-28(36)20-26)25-8-5-10-27(19-25)31(39)33-17-15-32(16-18-33)14-7-12-29(37)38/h4-6,8-11,19-20,23-24,30,36H,1,7,12-18,21-22H2,2-3H3,(H,37,38)/t23-,24+,30-/m1/s1 |
| InChIKey | CDJNLHNLLYQBEW-FSGGQHMVSA-N |
| Mol Weight | 534.7 g/mol |
| Molecular Formula | C31H42N4O4 |
| Exact Mass | 534.320606 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JSOY5w4rwpW |
|---|---|
| Name | 4-(4-{3-[(R)-((2S,5R)-4-Allyl-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 | C31H42N4O4 |
| InChI | InChI=1S/C31H42N4O4/c1-4-13-34-21-24(3)35(22-23(34)2)30(26-9-6-11-28(36)20-26)25-8-5-10-27(19-25)31(39)33-17-15-32(16-18-33)14-7-12-29(37)38/h4-6,8-11,19-20,23-24,30,36H,1,7,12-18,21-22H2,2-3H3,(H,37,38)/t23-,24+,30-/m1/s1 |
| InChIKey | CDJNLHNLLYQBEW-FSGGQHMVSA-N |
| Ionization Type | EI |
| Molecular Weight | 534.701 g/mol |
| SMILES | Oc1cccc([C@@](c2cccc(C(N3CCN(CCCC(O)=O)CC3)=O)c2)(N2[C@](CN([C@@](C2)(C)[H])CC=C)(C)[H])[H])c1 |
| SPLASH | splash10-0kdr-0940030000-3909057a8c0736f92881 |
| Source of Spectrum | CA2643677C |
| Wiley ID | 1852582 |