Tazobactam (C10H12N4O5S)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3

InChI

InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1

InChIKey

LPQZKKCYTLCDGQ-WEDXCCLWSA-N

Compound name

(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-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]+	301.060106	159.4
[M+Na]+	323.042048	168.1
[M-H]-	299.045554	161.5
[M+NH4]+	318.086653	170.8
[M+K]+	339.015988	168.8
[M+H-H2O]+	283.050090	149.9
[M+HCOO]-	345.051031	170.5
[M+CH3COO]-	359.066681	198.4
[M+Na-2H]-	321.027496	159.4
[M]+	300.05228142	172.7
[M]-	300.05337858	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.060106

159.4

[M+Na]+

323.042048

168.1

[M-H]-

299.045554

161.5

[M+NH4]+

318.086653

170.8

[M+K]+

339.015988

168.8

[M+H-H2O]+

283.050090

149.9

[M+HCOO]-

345.051031

170.5

[M+CH3COO]-

359.066681

198.4

[M+Na-2H]-

321.027496

159.4

[M]+

300.05228142

172.7

[M]-

300.05337858

172.7

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

Tazobactam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe