PubChemLite - Cefaclor (C15H14ClN3O4S)

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)O)Cl

InChI

InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1

InChIKey

QYIYFLOTGYLRGG-GPCCPHFNSA-N

Compound name

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-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]+	368.04665	177.0
[M+Na]+	390.02859	180.2
[M-H]-	366.03209	180.0
[M+NH4]+	385.07319	181.6
[M+K]+	406.00253	179.2
[M+H-H2O]+	350.03663	163.6
[M+HCOO]-	412.03757	183.0
[M+CH3COO]-	426.05322	218.1
[M+Na-2H]-	388.01404	174.9
[M]+	367.03882	185.7
[M]-	367.03992	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.04665

177.0

[M+Na]+

390.02859

180.2

[M-H]-

366.03209

180.0

[M+NH4]+

385.07319

181.6

[M+K]+

406.00253

179.2

[M+H-H2O]+

350.03663

163.6

[M+HCOO]-

412.03757

183.0

[M+CH3COO]-

426.05322

218.1

[M+Na-2H]-

388.01404

174.9

[M]+

367.03882

185.7

[M]-

367.03992

185.7

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

Cefaclor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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