Cefaclor-glucuronide 2 (C21H24ClN3O10S)

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/C21H24ClN3O10S/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/h1-5,8-15,18,21,26-28H,6,23H2,(H,24,29)(H,31,32)/t8?,9-,10-,11?,12?,13?,14?,15?,18-,21?/m1/s1

InChIKey

QVUFDHNBHJZYHQ-MHSIETSUSA-N

Compound name

6-[(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-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]+	546.094376	211.8
[M+Na]+	568.076318	208.2
[M-H]-	544.079824	212.9
[M+NH4]+	563.120923	204.9
[M+K]+	584.050258	212.2
[M+H-H2O]+	528.084360	197.8
[M+HCOO]-	590.085301	206.4
[M+CH3COO]-	604.100951	248.6
[M+Na-2H]-	566.061766	205.0
[M]+	545.08655142	218.9
[M]-	545.08764858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.094376

211.8

[M+Na]+

568.076318

208.2

[M-H]-

544.079824

212.9

[M+NH4]+

563.120923

204.9

[M+K]+

584.050258

212.2

[M+H-H2O]+

528.084360

197.8

[M+HCOO]-

590.085301

206.4

[M+CH3COO]-

604.100951

248.6

[M+Na-2H]-

566.061766

205.0

[M]+

545.08655142

218.9

[M]-

545.08764858

218.9

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

Cefaclor-glucuronide 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe