PubChemLite - Panipenem (C15H21N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C)O

InChI

InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1

InChIKey

TYMABNNERDVXID-DLYFRVTGSA-N

Compound name

(5R,6S)-3-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-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]+	340.13255	181.2
[M+Na]+	362.11449	183.3
[M-H]-	338.11799	183.1
[M+NH4]+	357.15909	188.6
[M+K]+	378.08843	183.6
[M+H-H2O]+	322.12253	169.7
[M+HCOO]-	384.12347	188.4
[M+CH3COO]-	398.13912	211.8
[M+Na-2H]-	360.09994	172.6
[M]+	339.12472	188.8
[M]-	339.12582	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.13255

181.2

[M+Na]+

362.11449

183.3

[M-H]-

338.11799

183.1

[M+NH4]+

357.15909

188.6

[M+K]+

378.08843

183.6

[M+H-H2O]+

322.12253

169.7

[M+HCOO]-

384.12347

188.4

[M+CH3COO]-

398.13912

211.8

[M+Na-2H]-

360.09994

172.6

[M]+

339.12472

188.8

[M]-

339.12582

188.8

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

Panipenem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe