PubChemLite - Cefonicid (C18H18N6O8S3)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O

InChI

InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1

InChIKey

DYAIAHUQIPBDIP-AXAPSJFSSA-N

Compound name

(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-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]+	543.04213	207.4
[M+Na]+	565.02407	206.1
[M-H]-	541.02757	204.3
[M+NH4]+	560.06867	199.2
[M+K]+	580.99801	204.2
[M+H-H2O]+	525.03211	193.9
[M+HCOO]-	587.03305	200.1
[M+CH3COO]-	601.04870	238.3
[M+Na-2H]-	563.00952	206.9
[M]+	542.03430	216.3
[M]-	542.03540	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.04213

207.4

[M+Na]+

565.02407

206.1

[M-H]-

541.02757

204.3

[M+NH4]+

560.06867

199.2

[M+K]+

580.99801

204.2

[M+H-H2O]+

525.03211

193.9

[M+HCOO]-

587.03305

200.1

[M+CH3COO]-

601.04870

238.3

[M+Na-2H]-

563.00952

206.9

[M]+

542.03430

216.3

[M]-

542.03540

216.3

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

Cefonicid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe