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Acenocoumarol-M (HO-) isomer-1 2ET
SpectraBase Compound ID 6M33Ob5tA8g
InChI InChI=1S/C23H23NO7/c1-4-29-17-10-11-20-19(13-17)22(30-5-2)21(23(26)31-20)18(12-14(3)25)15-6-8-16(9-7-15)24(27)28/h6-11,13,18H,4-5,12H2,1-3H3
InChIKey GPSXBYJNNJGSBU-UHFFFAOYSA-N
Mol Weight 425.44 g/mol
Molecular Formula C23H23NO7
Exact Mass 425.147452 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 85habduRRvs
Name Acenocoumarol-M (HO-) isomer-1 2ET
Classification Anticoagulant
Comments Structure comment: Wiggly bond = unknown position of substituent
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Exact Mass 425.147452078 u
Formula C23H23NO7
InChI InChI=1S/C23H23NO7/c1-4-29-17-10-11-20-19(13-17)22(30-5-2)21(23(26)31-20)18(12-14(3)25)15-6-8-16(9-7-15)24(27)28/h6-11,13,18H,4-5,12H2,1-3H3
InChIKey GPSXBYJNNJGSBU-UHFFFAOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 425.437 g/mol
SMILES C1(=C(c2cc(OCC)ccc2OC1=O)OCC)C(c1ccc(N(=O)=O)cc1)CC(=O)C
SPLASH splash10-0f89-0219000000-f8626a4512a1cf0d2da6
Sample Comments The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database.
Sample Preparation Procedure Detected: UET
Source of Spectrum H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany
Technique GC/MS
Wiley ID MMPW6e_4782