PubChemLite - Ampicilloic acid (C16H21N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13-/m1/s1

InChIKey

KDAWOPKDXRJNHV-MPPDQPJWSA-N

Compound name

(2R,4S)-2-[(R)-[[(2R)-2-amino-2-phenylacetyl]amino]-carboxymethyl]-5,5-dimethyl-1,3-thiazolidine-4-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]+	368.12746	181.2
[M+Na]+	390.10940	183.9
[M+NH4]+	385.15400	185.1
[M+K]+	406.08334	182.4
[M-H]-	366.11290	179.3
[M+Na-2H]-	388.09485	182.5
[M]+	367.11963	180.7
[M]-	367.12073	180.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.12746

181.2

[M+Na]+

390.10940

183.9

[M+NH4]+

385.15400

185.1

[M+K]+

406.08334

182.4

[M-H]-

366.11290

179.3

[M+Na-2H]-

388.09485

182.5

[M]+

367.11963

180.7

[M]-

367.12073

180.7

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

Ampicilloic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe