PubChemLite - Metampicillin (C17H19N3O4S)

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)C(=O)O)C

InChI

InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1

InChIKey

FZECHKJQHUVANE-MCYUEQNJSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(methylideneamino)-2-phenylacetyl]amino]-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]+	362.11690	185.0
[M+Na]+	384.09884	187.7
[M-H]-	360.10234	190.1
[M+NH4]+	379.14344	193.5
[M+K]+	400.07278	188.3
[M+H-H2O]+	344.10688	172.3
[M+HCOO]-	406.10782	197.2
[M+CH3COO]-	420.12347	221.4
[M+Na-2H]-	382.08429	182.3
[M]+	361.10907	195.3
[M]-	361.11017	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.11690

185.0

[M+Na]+

384.09884

187.7

[M-H]-

360.10234

190.1

[M+NH4]+

379.14344

193.5

[M+K]+

400.07278

188.3

[M+H-H2O]+

344.10688

172.3

[M+HCOO]-

406.10782

197.2

[M+CH3COO]-

420.12347

221.4

[M+Na-2H]-

382.08429

182.3

[M]+

361.10907

195.3

[M]-

361.11017

195.3

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

Metampicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe