Spectrum CCMSLIB00000078201 for Cefoperazone (Cefobid)

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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
62893-19-0
C25H27N9O8S2
645.142400824
O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3NC(=O)C(NC(=O)N4C(=O)C(=O)N(CC)CC4)C5=CC=C(O)C=C5
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-/m1/s1
GCFBRXLSHGKWDP-XCGNWRKASA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
645.142
1
Plate3_41_60_GG11_01_16500.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.920532496266592
0.8636917241961647
668.132
[M+Na]+
0.2556740285831168 ppm
-1.7082400006529497E-4 Da