PubChemLite - Ritipenem acoxil (C13H16N2O8S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)COC(=O)N)C(=O)OCOC(=O)C)O

InChI

InChI=1S/C13H16N2O8S/c1-5(16)8-10(18)15-9(12(19)23-4-22-6(2)17)7(24-11(8)15)3-21-13(14)20/h5,8,11,16H,3-4H2,1-2H3,(H2,14,20)/t5-,8+,11-/m1/s1

InChIKey

FZKGLCPKPZBGLX-ROXVQFJHSA-N

Compound name

acetyloxymethyl (5R,6S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-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]+	361.07002	178.8
[M+Na]+	383.05196	180.3
[M-H]-	359.05546	179.1
[M+NH4]+	378.09656	184.5
[M+K]+	399.02590	183.9
[M+H-H2O]+	343.06000	166.2
[M+HCOO]-	405.06094	188.7
[M+CH3COO]-	419.07659	214.7
[M+Na-2H]-	381.03741	172.9
[M]+	360.06219	193.4
[M]-	360.06329	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.07002

178.8

[M+Na]+

383.05196

180.3

[M-H]-

359.05546

179.1

[M+NH4]+

378.09656

184.5

[M+K]+

399.02590

183.9

[M+H-H2O]+

343.06000

166.2

[M+HCOO]-

405.06094

188.7

[M+CH3COO]-

419.07659

214.7

[M+Na-2H]-

381.03741

172.9

[M]+

360.06219

193.4

[M]-

360.06329

193.4

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

Ritipenem acoxil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe