PubChemLite - Imipenem (C12H17N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O

InChI

InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1

InChIKey

ZSKVGTPCRGIANV-ZXFLCMHBSA-N

Compound name

(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-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]+	300.10124	169.3
[M+Na]+	322.08318	172.3
[M-H]-	298.08668	169.8
[M+NH4]+	317.12778	177.9
[M+K]+	338.05712	172.8
[M+H-H2O]+	282.09122	156.4
[M+HCOO]-	344.09216	181.6
[M+CH3COO]-	358.10781	208.3
[M+Na-2H]-	320.06863	165.2
[M]+	299.09341	179.4
[M]-	299.09451	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

300.10124

169.3

[M+Na]+

322.08318

172.3

[M-H]-

298.08668

169.8

[M+NH4]+

317.12778

177.9

[M+K]+

338.05712

172.8

[M+H-H2O]+

282.09122

156.4

[M+HCOO]-

344.09216

181.6

[M+CH3COO]-

358.10781

208.3

[M+Na-2H]-

320.06863

165.2

[M]+

299.09341

179.4

[M]-

299.09451

179.4

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

Imipenem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe