PubChemLite - Imipenum (C14H21N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@]1(C(=O)N2[C@@]1(CC(=C2C(=O)O)SCCN=CN)C)C)O

InChI

InChI=1S/C14H21N3O4S/c1-8(18)14(3)12(21)17-10(11(19)20)9(6-13(14,17)2)22-5-4-16-7-15/h7-8,18H,4-6H2,1-3H3,(H2,15,16)(H,19,20)/t8-,13-,14+/m1/s1

InChIKey

KSOJPFRXBKLQAO-WZYXQFPFSA-N

Compound name

(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-5,6-dimethyl-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]+	328.13255	177.2
[M+Na]+	350.11449	180.9
[M-H]-	326.11799	177.7
[M+NH4]+	345.15909	188.6
[M+K]+	366.08843	181.2
[M+H-H2O]+	310.12253	167.3
[M+HCOO]-	372.12347	188.7
[M+CH3COO]-	386.13912	213.2
[M+Na-2H]-	348.09994	175.6
[M]+	327.12472	188.9
[M]-	327.12582	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.13255

177.2

[M+Na]+

350.11449

180.9

[M-H]-

326.11799

177.7

[M+NH4]+

345.15909

188.6

[M+K]+

366.08843

181.2

[M+H-H2O]+

310.12253

167.3

[M+HCOO]-

372.12347

188.7

[M+CH3COO]-

386.13912

213.2

[M+Na-2H]-

348.09994

175.6

[M]+

327.12472

188.9

[M]-

327.12582

188.9

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

Imipenum

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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