PubChemLite - Ceftiolene (C20H18N8O8S3)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/SC4=NNC(=O)C(=O)N4CC=O)C(=O)O

InChI

InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1

InChIKey

WJXAHFZIHLTPFR-JLRJEBFFSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-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]+	595.04823	224.2
[M+Na]+	617.03017	222.8
[M-H]-	593.03367	222.8
[M+NH4]+	612.07477	214.4
[M+K]+	633.00411	219.3
[M+H-H2O]+	577.03821	208.8
[M+HCOO]-	639.03915	220.8
[M+CH3COO]-	653.05480	257.6
[M+Na-2H]-	615.01562	221.5
[M]+	594.04040	233.5
[M]-	594.04150	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.04823

224.2

[M+Na]+

617.03017

222.8

[M-H]-

593.03367

222.8

[M+NH4]+

612.07477

214.4

[M+K]+

633.00411

219.3

[M+H-H2O]+

577.03821

208.8

[M+HCOO]-

639.03915

220.8

[M+CH3COO]-

653.05480

257.6

[M+Na-2H]-

615.01562

221.5

[M]+

594.04040

233.5

[M]-

594.04150

233.5

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

Ceftiolene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe