PubChemLite - Cefoselis (C19H23N8O6S2)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C(N4CCO)N)C(=O)O

InChI

InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H4,21,22,23,29,31,32)/p+1/b24-12-/t13-,17-/m1/s1

InChIKey

BHXLLRXDAYEMPP-SBGRAJFYSA-O

Compound name

(6R,7R)-3-[[3-amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-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]+	524.12548	211.1
[M+Na]+	546.10742	210.0
[M-H]-	522.11092	213.8
[M+NH4]+	541.15202	206.9
[M+K]+	562.08136	204.7
[M+H-H2O]+	506.11546	197.7
[M+HCOO]-	568.11640	216.0
[M+CH3COO]-	582.13205	242.3
[M+Na-2H]-	544.09287	209.3
[M]+	523.11765	219.7
[M]-	523.11875	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.12548

211.1

[M+Na]+

546.10742

210.0

[M-H]-

522.11092

213.8

[M+NH4]+

541.15202

206.9

[M+K]+

562.08136

204.7

[M+H-H2O]+

506.11546

197.7

[M+HCOO]-

568.11640

216.0

[M+CH3COO]-

582.13205

242.3

[M+Na-2H]-

544.09287

209.3

[M]+

523.11765

219.7

[M]-

523.11875

219.7

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

Cefoselis

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe