PubChemLite - Cefixime (C16H15N5O7S2)

Structural Information

Molecular Formula

SMILES

C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O

InChI

InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1

InChIKey

OKBVVJOGVLARMR-QSWIMTSFSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-ethenyl-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]+	454.04858	199.6
[M+Na]+	476.03052	197.6
[M-H]-	452.03402	199.7
[M+NH4]+	471.07512	198.6
[M+K]+	492.00446	198.2
[M+H-H2O]+	436.03856	184.1
[M+HCOO]-	498.03950	203.2
[M+CH3COO]-	512.05515	235.4
[M+Na-2H]-	474.01597	194.6
[M]+	453.04075	208.6
[M]-	453.04185	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.04858

199.6

[M+Na]+

476.03052

197.6

[M-H]-

452.03402

199.7

[M+NH4]+

471.07512

198.6

[M+K]+

492.00446

198.2

[M+H-H2O]+

436.03856

184.1

[M+HCOO]-

498.03950

203.2

[M+CH3COO]-

512.05515

235.4

[M+Na-2H]-

474.01597

194.6

[M]+

453.04075

208.6

[M]-

453.04185

208.6

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

Cefixime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe