PubChemLite - Cefathiamidine (C19H28N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)NC(=NC(C)C)SCC(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)COC(=O)C)C(=O)O

InChI

InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1

InChIKey

JYXACOFERDBGGQ-RHSMWYFYSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[[2-[N,N'-di(propan-2-yl)carbamimidoyl]sulfanylacetyl]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]+	473.15230	213.1
[M+Na]+	495.13424	209.5
[M+NH4]+	490.17884	210.5
[M+K]+	511.10818	207.6
[M-H]-	471.13774	207.2
[M+Na-2H]-	493.11969	206.5
[M]+	472.14447	209.6
[M]-	472.14557	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.15230

213.1

[M+Na]+

495.13424

209.5

[M+NH4]+

490.17884

210.5

[M+K]+

511.10818

207.6

[M-H]-

471.13774

207.2

[M+Na-2H]-

493.11969

206.5

[M]+

472.14447

209.6

[M]-

472.14557

209.6

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

Cefathiamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe