PubChemLite - Cephapirin (C17H17N3O6S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O

InChI

InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1

InChIKey

UQLLWWBDSUHNEB-CZUORRHYSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-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]+	424.06316	188.6
[M+Na]+	446.04510	189.0
[M-H]-	422.04860	189.1
[M+NH4]+	441.08970	188.7
[M+K]+	462.01904	188.6
[M+H-H2O]+	406.05314	173.0
[M+HCOO]-	468.05408	191.3
[M+CH3COO]-	482.06973	225.1
[M+Na-2H]-	444.03055	186.1
[M]+	423.05533	200.0
[M]-	423.05643	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.06316

188.6

[M+Na]+

446.04510

189.0

[M-H]-

422.04860

189.1

[M+NH4]+

441.08970

188.7

[M+K]+

462.01904

188.6

[M+H-H2O]+

406.05314

173.0

[M+HCOO]-

468.05408

191.3

[M+CH3COO]-

482.06973

225.1

[M+Na-2H]-

444.03055

186.1

[M]+

423.05533

200.0

[M]-

423.05643

200.0

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

Cephapirin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe