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benzhydryl 6.alpha.-(2'-acetoxyethyl)penicillanate

View entire compound with spectra: 1 MS (GC)

benzhydryl 6.alpha.-(2'-acetoxyethyl)penicillanate
SpectraBase Compound ID HG1ZOZQZvyj
InChI InChI=1S/C25H27NO5S/c1-16(27)30-15-14-19-22(28)26-21(25(2,3)32-23(19)26)24(29)31-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-21,23H,14-15H2,1-3H3/t19-,21-,23+/m0/s1
InChIKey AOXLSVFKARAPHQ-IEIRFRATSA-N
Mol Weight 453.55 g/mol
Molecular Formula C25H27NO5S
Exact Mass 453.160994 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9DhA56b0cyK
Name benzhydryl 6.alpha.-(2'-acetoxyethyl)penicillanate
Alternate Name(s) benzhydryl (2S,5R,6S)-6-[2-(acetyloxy)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CAS Registry Number 108834-84-0
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H27NO5S
InChI InChI=1S/C25H27NO5S/c1-16(27)30-15-14-19-22(28)26-21(25(2,3)32-23(19)26)24(29)31-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-21,23H,14-15H2,1-3H3/t19-,21-,23+/m0/s1
InChIKey AOXLSVFKARAPHQ-IEIRFRATSA-N
Molecular Weight 453.553 g/mol
SMILES [C@@]12(N([C@](C(S2)(C)C)(C(OC(c2ccccc2)c2ccccc2)=O)[H])C([C@@]1(CCOC(=O)C)[H])=O)[H]
SPLASH splash10-014i-0900000000-c78c20ddb3ab592c3350
Source of Spectrum J-52-3661-9
Wiley ID 1388507