PubChemLite - Cefalonium (C20H19N4O5S2)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N

InChI

InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/p+1/t15-,19-/m1/s1

InChIKey

FMZXNVLFJHCSAF-DNVCBOLYSA-O

Compound name

(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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]+	460.08696	198.7
[M+Na]+	482.06890	198.5
[M-H]-	458.07240	202.6
[M+NH4]+	477.11350	198.2
[M+K]+	498.04284	191.7
[M+H-H2O]+	442.07694	185.6
[M+HCOO]-	504.07788	202.5
[M+CH3COO]-	518.09353	226.4
[M+Na-2H]-	480.05435	197.0
[M]+	459.07913	205.5
[M]-	459.08023	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.08696

198.7

[M+Na]+

482.06890

198.5

[M-H]-

458.07240

202.6

[M+NH4]+

477.11350

198.2

[M+K]+

498.04284

191.7

[M+H-H2O]+

442.07694

185.6

[M+HCOO]-

504.07788

202.5

[M+CH3COO]-

518.09353

226.4

[M+Na-2H]-

480.05435

197.0

[M]+

459.07913

205.5

[M]-

459.08023

205.5

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

Cefalonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe