Cefaloglycin (C18H19N3O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O

InChI

InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

InChIKey

FUBBGQLTSCSAON-PBFPGSCMSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-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]+	406.106736	193.8
[M+Na]+	428.088678	193.5
[M-H]-	404.092184	195.9
[M+NH4]+	423.133283	195.1
[M+K]+	444.062618	195.1
[M+H-H2O]+	388.096720	178.0
[M+HCOO]-	450.097661	202.0
[M+CH3COO]-	464.113311	227.5
[M+Na-2H]-	426.074126	189.5
[M]+	405.09891142	202.3
[M]-	405.10000858	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.106736

193.8

[M+Na]+

428.088678

193.5

[M-H]-

404.092184

195.9

[M+NH4]+

423.133283

195.1

[M+K]+

444.062618

195.1

[M+H-H2O]+

388.096720

178.0

[M+HCOO]-

450.097661

202.0

[M+CH3COO]-

464.113311

227.5

[M+Na-2H]-

426.074126

189.5

[M]+

405.09891142

202.3

[M]-

405.10000858

202.3

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

Cefaloglycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe