PubChemLite - Cefapime (C19H23N6O4S2)

Structural Information

Molecular Formula

SMILES

C[N+]1(C=CC=C1)CC2=C(N3C(C(C3=O)N=C(C(C4=CN=C(S4)N)OC)N)SC2)C(=O)O

InChI

InChI=1S/C19H22N6O4S2/c1-25(5-3-4-6-25)8-10-9-30-17-12(16(26)24(17)13(10)18(27)28)23-15(20)14(29-2)11-7-22-19(21)31-11/h3-7,12,14,17H,8-9H2,1-2H3,(H4-,20,21,22,23,27,28)/p+1

InChIKey

MMYDBLWEJIZORG-UHFFFAOYSA-O

Compound name

7-[[1-amino-2-(2-amino-1,3-thiazol-5-yl)-2-methoxyethylidene]amino]-3-[(1-methylpyrrol-1-ium-1-yl)methyl]-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]+	464.12950	198.1
[M+Na]+	486.11144	198.8
[M-H]-	462.11494	202.5
[M+NH4]+	481.15604	200.8
[M+K]+	502.08538	193.0
[M+H-H2O]+	446.11948	186.8
[M+HCOO]-	508.12042	203.2
[M+CH3COO]-	522.13607	230.4
[M+Na-2H]-	484.09689	196.4
[M]+	463.12167	205.7
[M]-	463.12277	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.12950

198.1

[M+Na]+

486.11144

198.8

[M-H]-

462.11494

202.5

[M+NH4]+

481.15604

200.8

[M+K]+

502.08538

193.0

[M+H-H2O]+

446.11948

186.8

[M+HCOO]-

508.12042

203.2

[M+CH3COO]-

522.13607

230.4

[M+Na-2H]-

484.09689

196.4

[M]+

463.12167

205.7

[M]-

463.12277

205.7

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

Cefapime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe