Tacapenem (C14H18N2O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@@H]3CC(=O)NC3)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C14H18N2O5S/c1-5-10-9(6(2)17)13(19)16(10)11(14(20)21)12(5)22-7-3-8(18)15-4-7/h5-7,9-10,17H,3-4H2,1-2H3,(H,15,18)(H,20,21)/t5-,6-,7-,9-,10-/m1/s1

InChIKey

CTEFNVKDRWMZSL-CTNSIQBBSA-N

Compound name

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-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]+	327.100906	173.8
[M+Na]+	349.082848	177.8
[M-H]-	325.086354	174.9
[M+NH4]+	344.127453	181.7
[M+K]+	365.056788	177.5
[M+H-H2O]+	309.090890	163.7
[M+HCOO]-	371.091831	180.2
[M+CH3COO]-	385.107481	205.0
[M+Na-2H]-	347.068296	165.5
[M]+	326.09308142	182.6
[M]-	326.09417858	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.100906

173.8

[M+Na]+

349.082848

177.8

[M-H]-

325.086354

174.9

[M+NH4]+

344.127453

181.7

[M+K]+

365.056788

177.5

[M+H-H2O]+

309.090890

163.7

[M+HCOO]-

371.091831

180.2

[M+CH3COO]-

385.107481

205.0

[M+Na-2H]-

347.068296

165.5

[M]+

326.09308142

182.6

[M]-

326.09417858

182.6

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

Tacapenem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe