PubChemLite - Cefamandole (C18H18N6O5S2)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C(=O)O

InChI

InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1

InChIKey

OLVCFLKTBJRLHI-AXAPSJFSSA-N

Compound name

(6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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]+	463.08528	198.3
[M+Na]+	485.06722	200.5
[M-H]-	461.07072	198.3
[M+NH4]+	480.11182	194.7
[M+K]+	501.04116	198.6
[M+H-H2O]+	445.07526	183.3
[M+HCOO]-	507.07620	198.2
[M+CH3COO]-	521.09185	230.4
[M+Na-2H]-	483.05267	194.1
[M]+	462.07745	208.2
[M]-	462.07855	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.08528

198.3

[M+Na]+

485.06722

200.5

[M-H]-

461.07072

198.3

[M+NH4]+

480.11182

194.7

[M+K]+

501.04116

198.6

[M+H-H2O]+

445.07526

183.3

[M+HCOO]-

507.07620

198.2

[M+CH3COO]-

521.09185

230.4

[M+Na-2H]-

483.05267

194.1

[M]+

462.07745

208.2

[M]-

462.07855

208.2

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

Cefamandole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe