Cefaclor-glucuronide 1 (C21H22ClN3O10S)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C21H22ClN3O10S/c22-8-6-36-18-10(24-16(29)9(23)7-4-2-1-3-5-7)17(30)25(18)11(8)20(33)35-21-14(28)12(26)13(27)15(34-21)19(31)32/h1-5,9-10,12-15,18,21,26-28H,6,23H2,(H,24,29)(H,31,32)/t9-,10-,12?,13?,14?,15?,18-,21?/m1/s1

InChIKey

SEJVYHGEBQZASD-HAVQHMPGSA-N

Compound name

6-[(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3,4,5-trihydroxyoxane-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]+	544.078776	211.9
[M+Na]+	566.060718	209.2
[M-H]-	542.064224	213.5
[M+NH4]+	561.105323	205.2
[M+K]+	582.034658	213.1
[M+H-H2O]+	526.068760	197.6
[M+HCOO]-	588.069701	207.8
[M+CH3COO]-	602.085351	248.1
[M+Na-2H]-	564.046166	205.8
[M]+	543.07095142	220.2
[M]-	543.07204858	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.078776

211.9

[M+Na]+

566.060718

209.2

[M-H]-

542.064224

213.5

[M+NH4]+

561.105323

205.2

[M+K]+

582.034658

213.1

[M+H-H2O]+

526.068760

197.6

[M+HCOO]-

588.069701

207.8

[M+CH3COO]-

602.085351

248.1

[M+Na-2H]-

564.046166

205.8

[M]+

543.07095142

220.2

[M]-

543.07204858

220.2

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

Cefaclor-glucuronide 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe