PubChemLite - Cefquinome (C23H25N6O5S2)

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[N+]4=CC=CC5=C4CCCC5)C(=O)O

InChI

InChI=1S/C23H24N6O5S2/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33)/p+1/b27-16-/t17-,21-/m1/s1

InChIKey

YWKJNRNSJKEFMK-PQFQYKRASA-O

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-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]+	530.14008	210.0
[M+Na]+	552.12202	207.8
[M-H]-	528.12552	213.4
[M+NH4]+	547.16662	206.6
[M+K]+	568.09596	202.1
[M+H-H2O]+	512.13006	196.2
[M+HCOO]-	574.13100	211.1
[M+CH3COO]-	588.14665	243.9
[M+Na-2H]-	550.10747	210.5
[M]+	529.13225	216.0
[M]-	529.13335	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.14008

210.0

[M+Na]+

552.12202

207.8

[M-H]-

528.12552

213.4

[M+NH4]+

547.16662

206.6

[M+K]+

568.09596

202.1

[M+H-H2O]+

512.13006

196.2

[M+HCOO]-

574.13100

211.1

[M+CH3COO]-

588.14665

243.9

[M+Na-2H]-

550.10747

210.5

[M]+

529.13225

216.0

[M]-

529.13335

216.0

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

Cefquinome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe