Cefuroxime (C16H16N4O8S)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O

InChI

InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

InChIKey

JFPVXVDWJQMJEE-IZRZKJBUSA-N

Compound name

(6R,7R)-3-(carbamoyloxymethyl)-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]+	425.07616	193.8
[M+Na]+	447.05810	192.8
[M-H]-	423.06160	198.5
[M+NH4]+	442.10270	194.8
[M+K]+	463.03204	197.6
[M+H-H2O]+	407.06614	178.4
[M+HCOO]-	469.06708	205.4
[M+CH3COO]-	483.08273	232.6
[M+Na-2H]-	445.04355	190.6
[M]+	424.06833	205.7
[M]-	424.06943	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.07616

193.8

[M+Na]+

447.05810

192.8

[M-H]-

423.06160

198.5

[M+NH4]+

442.10270

194.8

[M+K]+

463.03204

197.6

[M+H-H2O]+

407.06614

178.4

[M+HCOO]-

469.06708

205.4

[M+CH3COO]-

483.08273

232.6

[M+Na-2H]-

445.04355

190.6

[M]+

424.06833

205.7

[M]-

424.06943

205.7

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

Cefuroxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe