PubChemLite - Cefcapene (C17H19N5O6S2)

Structural Information

Molecular Formula

SMILES

CC/C=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O

InChI

InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1

InChIKey

HJJRIJDTIPFROI-NVKITGPLSA-N

Compound name

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-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]+	454.08495	202.9
[M+Na]+	476.06689	200.9
[M-H]-	452.07039	202.5
[M+NH4]+	471.11149	202.1
[M+K]+	492.04083	200.9
[M+H-H2O]+	436.07493	187.4
[M+HCOO]-	498.07587	205.4
[M+CH3COO]-	512.09152	235.6
[M+Na-2H]-	474.05234	196.1
[M]+	453.07712	210.7
[M]-	453.07822	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.08495

202.9

[M+Na]+

476.06689

200.9

[M-H]-

452.07039

202.5

[M+NH4]+

471.11149

202.1

[M+K]+

492.04083

200.9

[M+H-H2O]+

436.07493

187.4

[M+HCOO]-

498.07587

205.4

[M+CH3COO]-

512.09152

235.6

[M+Na-2H]-

474.05234

196.1

[M]+

453.07712

210.7

[M]-

453.07822

210.7

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

Cefcapene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe