PubChemLite - Aztreonam (C13H17N5O8S2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/C2=CSC(=N2)N

InChI

InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1

InChIKey

WZPBZJONDBGPKJ-VEHQQRBSSA-N

Compound name

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]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]+	436.05913	197.5
[M+Na]+	458.04107	195.5
[M-H]-	434.04457	197.4
[M+NH4]+	453.08567	196.2
[M+K]+	474.01501	197.3
[M+H-H2O]+	418.04911	182.0
[M+HCOO]-	480.05005	201.7
[M+CH3COO]-	494.06570	229.3
[M+Na-2H]-	456.02652	195.1
[M]+	435.05130	207.2
[M]-	435.05240	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.05913

197.5

[M+Na]+

458.04107

195.5

[M-H]-

434.04457

197.4

[M+NH4]+

453.08567

196.2

[M+K]+

474.01501

197.3

[M+H-H2O]+

418.04911

182.0

[M+HCOO]-

480.05005

201.7

[M+CH3COO]-

494.06570

229.3

[M+Na-2H]-

456.02652

195.1

[M]+

435.05130

207.2

[M]-

435.05240

207.2

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

Aztreonam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe