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rel-N,N'-Diacetyl-N(4'''')-methyl-O,O',N(4'''')-tris(trideuterioacetyl)-6'''',7''''-Dihydro-4'''',5'''':4'''',8a''''-disecojuliprosopine

View entire compound with spectra: 1 MS (GC)

rel-N,N'-Diacetyl-N(4'''')-methyl-O,O',N(4'''')-tris(trideuterioacetyl)-6'''',7''''-Dihydro-4'''',5'''':4'''',8a''''-disecojuliprosopine
SpectraBase Compound ID AS0xmDTQLVv
InChI InChI=1S/C51H93N3O7/c1-39(28-22-18-14-10-12-16-20-24-31-48-33-35-50(60-45(7)58)40(2)53(48)43(5)56)38-47(30-26-27-37-52(9)42(4)55)29-23-19-15-11-13-17-21-25-32-49-34-36-51(61-46(8)59)41(3)54(49)44(6)57/h39-41,47-51H,10-38H2,1-9H3/t39?,40-,41-,47?,48+,49+,50-,51-/m0/s1/i4D3,7D3,8D3
InChIKey JGFFDUOYFRLKKT-SPIWQEAUSA-N
Mol Weight 869.4 g/mol
Molecular Formula C51H842D9N3O7
Exact Mass 868.757843 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EB5HegskARm
Name rel-N,N'-Diacetyl-N(4'''')-methyl-O,O',N(4'''')-tris(trideuterioacetyl)-6'''',7''''-Dihydro-4'''',5'''':4'''',8a''''-disecojuliprosopine
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C51H84D9N3O7
InChI InChI=1S/C51H93N3O7/c1-39(28-22-18-14-10-12-16-20-24-31-48-33-35-50(60-45(7)58)40(2)53(48)43(5)56)38-47(30-26-27-37-52(9)42(4)55)29-23-19-15-11-13-17-21-25-32-49-34-36-51(61-46(8)59)41(3)54(49)44(6)57/h39-41,47-51H,10-38H2,1-9H3/t39?,40-,41-,47?,48+,49+,50-,51-/m0/s1/i4D3,7D3,8D3
InChIKey JGFFDUOYFRLKKT-SPIWQEAUSA-N
Literature Reference DOI 10.1002/hlca.19800630738
Molecular Weight 869.374 g/mol
SMILES [C@@]1([C@@](N([C@](CCCCCCCCCCC(CC(CCCCN(C(=O)C([2D])([2D])[2D])C)CCCCCCCCCC[C@]2(N([C@]([C@](CC2)(OC(C([2D])([2D])[2D])=O)[H])(C)[H])C(=O)C)[H])C)(CC1)[H])C(C)=O)(C)[H])(OC(C([2D])([2D])[2D])=O)[H]
SPLASH splash10-052b-9730110220-b86f858e88e61397dbc6
Source of Spectrum H-63-2129-15_d(9)
Synonyms (2S,2'S,3S,3'S,6R,6'R)-(11-methyl-13-(4-(N-methylacetamido-2,2,2-d3)butyl)tricosane-1,23-diyl)bis(1-acetyl-2-methylpiperidine-6,3-diyl) bis(acetate-d6)
Wiley ID 1797513