For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

(7R)-7-({[4-Benzyl-3-(thiomorpholin-4-ylmethyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}amino)-cephalosporanic acid

View entire compound with spectra: 1 MS (GC)

(7R)-7-({[4-Benzyl-3-(thiomorpholin-4-ylmethyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}amino)-cephalosporanic acid
SpectraBase Compound ID Flnv8onA7E7
InChI InChI=1S/C25H30N6O5S3/c1-16(32)36-13-18-14-39-23-20(22(33)31(23)21(18)24(34)35)26-15-30-25(37)29(11-17-5-3-2-4-6-17)19(27-30)12-28-7-9-38-10-8-28/h2-6,20,23,26H,7-15H2,1H3,(H,34,35)/t20-,23-/m1/s1
InChIKey GBTMDFWDYXETDO-NFBKMPQASA-N
Mol Weight 590.73 g/mol
Molecular Formula C25H30N6O5S3
Exact Mass 590.143982 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 31y6f4emGu3
Name (7R)-7-({[4-Benzyl-3-(thiomorpholin-4-ylmethyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}amino)-cephalosporanic acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H30N6O5S3
InChI InChI=1S/C25H30N6O5S3/c1-16(32)36-13-18-14-39-23-20(22(33)31(23)21(18)24(34)35)26-15-30-25(37)29(11-17-5-3-2-4-6-17)19(27-30)12-28-7-9-38-10-8-28/h2-6,20,23,26H,7-15H2,1H3,(H,34,35)/t20-,23-/m1/s1
InChIKey GBTMDFWDYXETDO-NFBKMPQASA-N
Instrument Name Waters Quattro LCMS
Ionization Type EI
Literature Reference DOI 10.1002/jhet.2760
SMILES N(CN1N=C(N(Cc2ccccc2)C1=S)CN1CCSCC1)[C@]1([C@]2(SCC(=C(C(O)=O)N2C1=O)COC(C)=O)[H])[H]
SPLASH splash10-014i-0902010000-28b4dfa2f381fea5fd4d
Source of Spectrum Y-54-1802-14a
Wiley ID 1878342