Cefuracetime (C17H17N3O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CC=CO3)SC1)C(=O)O

InChI

InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1

InChIKey

YBHZVPYSEUQIII-DYJQDLSISA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	424.080916	192.9
[M+Na]+	446.062858	192.8
[M-H]-	422.066364	198.2
[M+NH4]+	441.107463	194.8
[M+K]+	462.036798	197.4
[M+H-H2O]+	406.070900	178.4
[M+HCOO]-	468.071841	204.1
[M+CH3COO]-	482.087491	230.3
[M+Na-2H]-	444.048306	189.7
[M]+	423.07309142	207.0
[M]-	423.07418858	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.080916

192.9

[M+Na]+

446.062858

192.8

[M-H]-

422.066364

198.2

[M+NH4]+

441.107463

194.8

[M+K]+

462.036798

197.4

[M+H-H2O]+

406.070900

178.4

[M+HCOO]-

468.071841

204.1

[M+CH3COO]-

482.087491

230.3

[M+Na-2H]-

444.048306

189.7

[M]+

423.07309142

207.0

[M]-

423.07418858

207.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cefuracetime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe