Cefalexin impurity 15 (C16H17N3O5S)

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)CO

InChI

InChI=1S/C16H17N3O5S/c17-10(8-4-2-1-3-5-8)13(21)18-11-14(22)19-12(16(23)24)9(6-20)7-25-15(11)19/h1-5,10-11,15,20H,6-7,17H2,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

InChIKey

HUKRJWVLQPKROI-UEKVPHQBSA-N

Compound name

(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-(hydroxymethyl)-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]+	364.096176	182.7
[M+Na]+	386.078118	183.5
[M-H]-	362.081624	183.9
[M+NH4]+	381.122723	185.3
[M+K]+	402.052058	183.8
[M+H-H2O]+	346.086160	167.5
[M+HCOO]-	408.087101	190.9
[M+CH3COO]-	422.102751	217.8
[M+Na-2H]-	384.063566	179.7
[M]+	363.08835142	188.9
[M]-	363.08944858	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.096176

182.7

[M+Na]+

386.078118

183.5

[M-H]-

362.081624

183.9

[M+NH4]+

381.122723

185.3

[M+K]+

402.052058

183.8

[M+H-H2O]+

346.086160

167.5

[M+HCOO]-

408.087101

190.9

[M+CH3COO]-

422.102751

217.8

[M+Na-2H]-

384.063566

179.7

[M]+

363.08835142

188.9

[M]-

363.08944858

188.9

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

Cefalexin impurity 15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe