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(2S)-o-Methylmandelate ester

View entire compound with spectra: 1 NMR, and 2 MS (GC)

(2S)-o-Methylmandelate ester
SpectraBase Compound ID IUCKCjs71Jw
InChI InChI=1S/C26H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(22-28-2)30-26(27)25(29-3)23-19-16-15-17-20-23/h15-17,19-20,24-25H,4-14,18,21-22H2,1-3H3/t24?,25-/m1/s1
InChIKey PFSYNGYVUYMGIG-WUBHUQEYSA-N
Mol Weight 420.6 g/mol
Molecular Formula C26H44O4
Exact Mass 420.32396 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HJ3tZWRKRFc
Name (2S)-o-Methylmandelate ester
Comments Computed using HOSE algorithm
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Exact Mass 420.323959893 u
Formula C26H44O4
InChI InChI=1S/C26H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(22-28-2)30-26(27)25(29-3)23-19-16-15-17-20-23/h15-17,19-20,24-25H,4-14,18,21-22H2,1-3H3/t24?,25-/m1/s1
InChIKey PFSYNGYVUYMGIG-WUBHUQEYSA-N
Molecular Weight 420.634 g/mol
SMILES C([C@@](C=1C=CC=CC1)(OC)[H])(OC(COC)CCCCCCCCCCCCCC)=O