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6-(4-{3-[(R)-((2S,5R)-4-(3-Fluorobenzyl)-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-(3-Fluorobenzyl)-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-hexanoic acid
SpectraBase Compound ID DO4OHPaMITN
InChI InChI=1S/C37H47FN4O4/c1-27-25-42(28(2)24-41(27)26-29-9-6-13-33(38)21-29)36(31-11-8-14-34(43)23-31)30-10-7-12-32(22-30)37(46)40-19-17-39(18-20-40)16-5-3-4-15-35(44)45/h6-14,21-23,27-28,36,43H,3-5,15-20,24-26H2,1-2H3,(H,44,45)/t27-,28+,36-/m1/s1
InChIKey BLSUMESZDJYTBN-KXLVQTRWSA-N
Mol Weight 630.8 g/mol
Molecular Formula C37H47FN4O4
Exact Mass 630.358134 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KEDaGBHE5W2
Name 6-(4-{3-[(R)-((2S,5R)-4-(3-Fluorobenzyl)-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-benzoyl}-piperazin-1-yl)-hexanoic acid
Appearance White solid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C37H47FN4O4
InChI InChI=1S/C37H47FN4O4/c1-27-25-42(28(2)24-41(27)26-29-9-6-13-33(38)21-29)36(31-11-8-14-34(43)23-31)30-10-7-12-32(22-30)37(46)40-19-17-39(18-20-40)16-5-3-4-15-35(44)45/h6-14,21-23,27-28,36,43H,3-5,15-20,24-26H2,1-2H3,(H,44,45)/t27-,28+,36-/m1/s1
InChIKey BLSUMESZDJYTBN-KXLVQTRWSA-N
Ionization Type EI
Molecular Weight 630.805 g/mol
SMILES Oc1cccc([C@@](c2cccc(C(N3CCN(CCCCCC(O)=O)CC3)=O)c2)(N2[C@](CN([C@@](C2)(C)[H])Cc2cccc(c2)F)(C)[H])[H])c1
SPLASH splash10-0ab9-0690304000-747eedee24b53bd1d46d
Source of Spectrum CA2643677C
Wiley ID 1852593