PubChemLite - Ampicillin (C16H19N3O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C

InChI

InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

InChIKey

AVKUERGKIZMTKX-NJBDSQKTSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-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]+	350.11690	183.1
[M+Na]+	372.09884	184.4
[M+NH4]+	367.14344	185.3
[M+K]+	388.07278	181.9
[M-H]-	348.10234	180.6
[M+Na-2H]-	370.08429	182.3
[M]+	349.10907	181.3
[M]-	349.11017	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.11690

183.1

[M+Na]+

372.09884

184.4

[M+NH4]+

367.14344

185.3

[M+K]+

388.07278

181.9

[M-H]-

348.10234

180.6

[M+Na-2H]-

370.08429

182.3

[M]+

349.10907

181.3

[M]-

349.11017

181.3

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

Ampicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe