PubChemLite - 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]+	406.10674	194.6
[M+Na]+	428.08868	196.1
[M+NH4]+	423.13328	193.8
[M+K]+	444.06262	194.4
[M-H]-	404.09218	191.6
[M+Na-2H]-	426.07413	192.3
[M]+	405.09891	192.4
[M]-	405.10001	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.10674

194.6

[M+Na]+

428.08868

196.1

[M+NH4]+

423.13328

193.8

[M+K]+

444.06262

194.4

[M-H]-

404.09218

191.6

[M+Na-2H]-

426.07413

192.3

[M]+

405.09891

192.4

[M]-

405.10001

192.4

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