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6-(4-{3-[(R)-((2S,5R)-4-Cyclopropylmethyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-hexanoic acid

View entire compound with spectra: 1 MS (GC)

6-(4-{3-[(R)-((2S,5R)-4-Cyclopropylmethyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-hexanoic acid
SpectraBase Compound ID 9LvgeMS9tIi
InChI InChI=1S/C34H48N4O4/c1-25-23-38(26(2)22-37(25)24-27-13-14-27)33(29-9-7-11-31(39)21-29)28-8-6-10-30(20-28)34(42)36-18-16-35(17-19-36)15-5-3-4-12-32(40)41/h6-11,20-21,25-27,33,39H,3-5,12-19,22-24H2,1-2H3,(H,40,41)/t25-,26+,33-/m1/s1
InChIKey ITFXTIBXMLFKSH-YPMZNXIVSA-N
Mol Weight 576.8 g/mol
Molecular Formula C34H48N4O4
Exact Mass 576.367556 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DUuh7FEuDAt
Name 6-(4-{3-[(R)-((2S,5R)-4-Cyclopropylmethyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-hexanoic acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C34H48N4O4
InChI InChI=1S/C34H48N4O4/c1-25-23-38(26(2)22-37(25)24-27-13-14-27)33(29-9-7-11-31(39)21-29)28-8-6-10-30(20-28)34(42)36-18-16-35(17-19-36)15-5-3-4-12-32(40)41/h6-11,20-21,25-27,33,39H,3-5,12-19,22-24H2,1-2H3,(H,40,41)/t25-,26+,33-/m1/s1
InChIKey ITFXTIBXMLFKSH-YPMZNXIVSA-N
Ionization Type EI
Molecular Weight 576.782 g/mol
SMILES Oc1cccc([C@@](c2cccc(C(N3CCN(CCCCCC(=O)O)CC3)=O)c2)(N2[C@](CN([C@@](C2)(C)[H])CC2CC2)(C)[H])[H])c1
SPLASH splash10-054k-0930260000-8a0fa5c6309ba07b6e5a
Source of Spectrum CA2643677C
Wiley ID 1852576