PubChemLite - N-ethoxy-benzylpenicillinamide (C18H23N3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H23N3O4S/c1-4-25-20-15(23)14-18(2,3)26-17-13(16(24)21(14)17)19-12(22)10-11-8-6-5-7-9-11/h5-9,13-14,17H,4,10H2,1-3H3,(H,19,22)(H,20,23)/t13-,14+,17-/m1/s1

InChIKey

FLOMJSVKTIIALC-JKIFEVAISA-N

Compound name

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

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]+	378.14821	188.3
[M+Na]+	400.13015	190.7
[M-H]-	376.13365	193.2
[M+NH4]+	395.17475	196.4
[M+K]+	416.10409	191.1
[M+H-H2O]+	360.13819	175.2
[M+HCOO]-	422.13913	201.2
[M+CH3COO]-	436.15478	223.4
[M+Na-2H]-	398.11560	186.3
[M]+	377.14038	200.1
[M]-	377.14148	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.14821

188.3

[M+Na]+

400.13015

190.7

[M-H]-

376.13365

193.2

[M+NH4]+

395.17475

196.4

[M+K]+

416.10409

191.1

[M+H-H2O]+

360.13819

175.2

[M+HCOO]-

422.13913

201.2

[M+CH3COO]-

436.15478

223.4

[M+Na-2H]-

398.11560

186.3

[M]+

377.14038

200.1

[M]-

377.14148

200.1

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

N-ethoxy-benzylpenicillinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe