Cefalexin impurity 11 (C16H19N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=CC=C2)N)C(=O)O

InChI

InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10,12,14,19H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,12+,14-/m1/s1

InChIKey

MSGWVKZSYIMFHD-SCDSUCTJSA-N

Compound name

(2R)-2-[(R)-[[(2R)-2-amino-2-phenylacetyl]amino]-carboxymethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-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]+	366.111826	180.9
[M+Na]+	388.093768	181.7
[M-H]-	364.097274	180.5
[M+NH4]+	383.138373	188.2
[M+K]+	404.067708	178.2
[M+H-H2O]+	348.101810	173.0
[M+HCOO]-	410.102751	188.5
[M+CH3COO]-	424.118401	213.0
[M+Na-2H]-	386.079216	176.5
[M]+	365.10400142	175.4
[M]-	365.10509858	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.111826

180.9

[M+Na]+

388.093768

181.7

[M-H]-

364.097274

180.5

[M+NH4]+

383.138373

188.2

[M+K]+

404.067708

178.2

[M+H-H2O]+

348.101810

173.0

[M+HCOO]-

410.102751

188.5

[M+CH3COO]-

424.118401

213.0

[M+Na-2H]-

386.079216

176.5

[M]+

365.10400142

175.4

[M]-

365.10509858

175.4

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

Cefalexin impurity 11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe