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rcs-4 M9 Metabolite, bis(pentafluoropropionyl)-

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rcs-4 M9 Metabolite, bis(pentafluoropropionyl)-
SpectraBase Compound ID 2teWU97zzVc
InChI InChI=1S/C26H19F10NO5/c1-14(41-21(39)23(27,28)25(31,32)33)5-4-12-37-13-18(17-6-2-3-7-19(17)37)20(38)15-8-10-16(11-9-15)42-22(40)24(29,30)26(34,35)36/h2-3,6-11,13-14H,4-5,12H2,1H3
InChIKey HIFLMKTXVDRQED-UHFFFAOYSA-N
Mol Weight 615.42 g/mol
Molecular Formula C26H19F10NO5
Exact Mass 615.110354 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5ARv0jcpgdE
Name rcs-4 M9 Metabolite, bis(pentafluoropropionyl)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 615.110354341 u
Formula C26H19F10NO5
InChI InChI=1S/C26H19F10NO5/c1-14(41-21(39)23(27,28)25(31,32)33)5-4-12-37-13-18(17-6-2-3-7-19(17)37)20(38)15-8-10-16(11-9-15)42-22(40)24(29,30)26(34,35)36/h2-3,6-11,13-14H,4-5,12H2,1H3
InChIKey HIFLMKTXVDRQED-UHFFFAOYSA-N
Molecular Weight 615.424 g/mol
SMILES C(=O)(C=1C2=C(C=CC=C2)N(C1)CCCC(C)OC(C(C(F)(F)F)(F)F)=O)C1=CC=C(C=C1)OC(C(C(F)(F)F)(F)F)=O