Ceftiofur (C19H17N5O7S3)

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)CSC(=O)C4=CC=CO4)C(=O)O

InChI

InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1

InChIKey

ZBHXIWJRIFEVQY-IHMPYVIRSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-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]+	524.036276	212.2
[M+Na]+	546.018218	211.1
[M-H]-	522.021724	217.3
[M+NH4]+	541.062823	210.3
[M+K]+	561.992158	211.8
[M+H-H2O]+	506.026260	198.3
[M+HCOO]-	568.027201	214.3
[M+CH3COO]-	582.042851	245.0
[M+Na-2H]-	544.003666	209.1
[M]+	523.02845142	224.3
[M]-	523.02954858	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.036276

212.2

[M+Na]+

546.018218

211.1

[M-H]-

522.021724

217.3

[M+NH4]+

541.062823

210.3

[M+K]+

561.992158

211.8

[M+H-H2O]+

506.026260

198.3

[M+HCOO]-

568.027201

214.3

[M+CH3COO]-

582.042851

245.0

[M+Na-2H]-

544.003666

209.1

[M]+

523.02845142

224.3

[M]-

523.02954858

224.3

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

Ceftiofur

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe