PubChemLite - Cefoselis sulfate (C19H22N8O6S2)

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)CN4C=CC(=N)N4CCO)C(=O)O

InChI

InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1

InChIKey

ZINFAXPQMLDEEJ-GFVOIPPFSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-(2-hydroxyethyl)-3-iminopyrazol-1-yl]methyl]-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]+	523.11763	216.8
[M+Na]+	545.09957	216.7
[M-H]-	521.10307	219.8
[M+NH4]+	540.14417	213.2
[M+K]+	561.07351	216.4
[M+H-H2O]+	505.10761	201.3
[M+HCOO]-	567.10855	222.7
[M+CH3COO]-	581.12420	250.1
[M+Na-2H]-	543.08502	212.1
[M]+	522.10980	227.7
[M]-	522.11090	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.11763

216.8

[M+Na]+

545.09957

216.7

[M-H]-

521.10307

219.8

[M+NH4]+

540.14417

213.2

[M+K]+

561.07351

216.4

[M+H-H2O]+

505.10761

201.3

[M+HCOO]-

567.10855

222.7

[M+CH3COO]-

581.12420

250.1

[M+Na-2H]-

543.08502

212.1

[M]+

522.10980

227.7

[M]-

522.11090

227.7

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

Cefoselis sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe