PubChemLite - Ceftazidim monobaktam (C12H15N5O8S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2CN(C2=O)S(=O)(=O)O

InChI

InChI=1S/C12H15N5O8S2/c1-12(2,10(20)21)25-16-7(6-4-26-11(13)15-6)8(18)14-5-3-17(9(5)19)27(22,23)24/h4-5H,3H2,1-2H3,(H2,13,15)(H,14,18)(H,20,21)(H,22,23,24)/b16-7-/t5-/m0/s1

InChIKey

ZPJFEPYHOXPFOC-RQBVAOLGSA-N

Compound name

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-[[(3S)-2-oxo-1-sulfoazetidin-3-yl]amino]ethylidene]amino]oxy-2-methylpropanoic 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]+	422.04348	192.7
[M+Na]+	444.02542	190.6
[M-H]-	420.02892	192.5
[M+NH4]+	439.07002	191.8
[M+K]+	459.99936	192.5
[M+H-H2O]+	404.03346	177.1
[M+HCOO]-	466.03440	197.4
[M+CH3COO]-	480.05005	225.2
[M+Na-2H]-	442.01087	191.3
[M]+	421.03565	201.7
[M]-	421.03675	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.04348

192.7

[M+Na]+

444.02542

190.6

[M-H]-

420.02892

192.5

[M+NH4]+

439.07002

191.8

[M+K]+

459.99936

192.5

[M+H-H2O]+

404.03346

177.1

[M+HCOO]-

466.03440

197.4

[M+CH3COO]-

480.05005

225.2

[M+Na-2H]-

442.01087

191.3

[M]+

421.03565

201.7

[M]-

421.03675

201.7

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

Ceftazidim monobaktam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe