Spectrum AU105008 for Cefoperazone

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16+,22+/m0/s1
GCFBRXLSHGKWDP-WJONJSRFSA-N
C25H27N9O8S2
645.142400824
O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3N=C(O)C(N=C(O)N4C(=O)C(=O)N(CC)CC4)C5=CC=C(O)C=C5

Mass Spectral Metadata

NameValue
Copyright (C) 2016 Department of Chemistry, University of Athens
AU105008
2016.02.25
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
645.1424008
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
30 eV
35000
ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters
0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
200 uL/min
5.729 min
Water with 0.01% formic acid and 1mM ammonium formate
Acetonitrile:Water 95:5 with 0.01 formic acid and 1mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
1.7195488105622796
0.9596984640483659
646.1497
[M+H]+
1.0381866616045548 ppm
-6.708239999397847E-4 Da