PubChemLite - Penamecillin (C19H22N2O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C

InChI

InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)/t14-,15+,17-/m1/s1

InChIKey

NLOOMWLTUVBWAW-HLLBOEOZSA-N

Compound name

acetyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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]+	407.12712	193.5
[M+Na]+	429.10906	195.7
[M-H]-	405.11256	198.3
[M+NH4]+	424.15366	200.5
[M+K]+	445.08300	197.3
[M+H-H2O]+	389.11710	181.1
[M+HCOO]-	451.11804	204.6
[M+CH3COO]-	465.13369	225.0
[M+Na-2H]-	427.09451	190.0
[M]+	406.11929	207.8
[M]-	406.12039	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.12712

193.5

[M+Na]+

429.10906

195.7

[M-H]-

405.11256

198.3

[M+NH4]+

424.15366

200.5

[M+K]+

445.08300

197.3

[M+H-H2O]+

389.11710

181.1

[M+HCOO]-

451.11804

204.6

[M+CH3COO]-

465.13369

225.0

[M+Na-2H]-

427.09451

190.0

[M]+

406.11929

207.8

[M]-

406.12039

207.8

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

Penamecillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe