Analyte Name

Ceftolozane Sulfate-13C,15N

Molecular Formula

13C2 C21 H31 15N N11 O8 S2 . H O4 S

Molecular Weight

767.747

Accurate Mass

767.146

SMILES

Cn1c(N)c(NC(=O)NCCN)c[n+]1CC2=C(N3[C@H](SC2)C(NC(=O)\C(=[15N]/O[13C](C)(C)[13C](=O)O)\c4nsc(N)n4)C3=O)C(=O)O.[O-]OS(=O)=O

InChI

InChI=1S/C23H30N12O8S2.H2O4S/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24;1-4-5(2)3/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42);1,5H/b31-11-;/t12?,18-;/m1./s1/i20+1,23+1,31+1;

IUPAC

(6R)-3-[[3-amino-4-(2-aminoethylcarbamoylamino)-2-methylpyrazol-1-ium-1-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-hydroxycarbonyl(213C)propan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;oxidooxy(dioxo)-?6-sulfane

Unlabelled CAS Number

936111-69-2

SIL Type

Nitrogen, Carbon

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat