PubChemLite - Descarbamoyl cefuroxime (C15H15N3O7S)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CO)C(=O)O

InChI

InChI=1S/C15H15N3O7S/c1-24-17-9(8-3-2-4-25-8)12(20)16-10-13(21)18-11(15(22)23)7(5-19)6-26-14(10)18/h2-4,10,14,19H,5-6H2,1H3,(H,16,20)(H,22,23)/b17-9-/t10-,14-/m1/s1

InChIKey

OUSLHGWWWMRAIG-FBCAJUAOSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]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]+	382.07036	181.9
[M+Na]+	404.05230	182.9
[M-H]-	380.05580	186.2
[M+NH4]+	399.09690	185.2
[M+K]+	420.02624	186.2
[M+H-H2O]+	364.06034	167.9
[M+HCOO]-	426.06128	193.1
[M+CH3COO]-	440.07693	220.6
[M+Na-2H]-	402.03775	179.9
[M]+	381.06253	193.7
[M]-	381.06363	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.07036

181.9

[M+Na]+

404.05230

182.9

[M-H]-

380.05580

186.2

[M+NH4]+

399.09690

185.2

[M+K]+

420.02624

186.2

[M+H-H2O]+

364.06034

167.9

[M+HCOO]-

426.06128

193.1

[M+CH3COO]-

440.07693

220.6

[M+Na-2H]-

402.03775

179.9

[M]+

381.06253

193.7

[M]-

381.06363

193.7

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

Descarbamoyl cefuroxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe