PubChemLite - Ceftobiprole (C20H22N8O6S2)

Structural Information

Molecular Formula

SMILES

C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\O)/C5=NSC(=N5)N)SC3)C(=O)O)/C2=O

InChI

InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1

InChIKey

VOAZJEPQLGBXGO-SDAWRPRTSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-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]+	535.11763	214.3
[M+Na]+	557.09957	211.9
[M-H]-	533.10307	217.6
[M+NH4]+	552.14417	210.5
[M+K]+	573.07351	212.2
[M+H-H2O]+	517.10761	202.0
[M+HCOO]-	579.10855	213.4
[M+CH3COO]-	593.12420	245.8
[M+Na-2H]-	555.08502	204.8
[M]+	534.10980	218.1
[M]-	534.11090	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.11763

214.3

[M+Na]+

557.09957

211.9

[M-H]-

533.10307

217.6

[M+NH4]+

552.14417

210.5

[M+K]+

573.07351

212.2

[M+H-H2O]+

517.10761

202.0

[M+HCOO]-

579.10855

213.4

[M+CH3COO]-

593.12420

245.8

[M+Na-2H]-

555.08502

204.8

[M]+

534.10980

218.1

[M]-

534.11090

218.1

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

Ceftobiprole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe