PubChemLite - Lamectacin (C26H19Cl3N2O6S2)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)COC4=C(C=CC(=C4)Cl)OC5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C26H19Cl3N2O6S2/c27-14-3-5-18(17(29)8-14)37-19-6-4-15(28)9-20(19)36-11-13-12-39-25-22(24(33)31(25)23(13)26(34)35)30-21(32)10-16-2-1-7-38-16/h1-9,22,25H,10-12H2,(H,30,32)(H,34,35)/t22-,25-/m1/s1

InChIKey

XKYWDADJBIQZBT-RCZVLFRGSA-N

Compound name

(6R,7R)-3-[[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)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]+	624.98232	214.6
[M+Na]+	646.96426	218.6
[M-H]-	622.96776	222.5
[M+NH4]+	642.00886	213.4
[M+K]+	662.93820	216.4
[M+H-H2O]+	606.97230	203.3
[M+HCOO]-	668.97324	208.0
[M+CH3COO]-	682.98889	254.2
[M+Na-2H]-	644.94971	210.2
[M]+	623.97449	231.8
[M]-	623.97559	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.98232

214.6

[M+Na]+

646.96426

218.6

[M-H]-

622.96776

222.5

[M+NH4]+

642.00886

213.4

[M+K]+

662.93820

216.4

[M+H-H2O]+

606.97230

203.3

[M+HCOO]-

668.97324

208.0

[M+CH3COO]-

682.98889

254.2

[M+Na-2H]-

644.94971

210.2

[M]+

623.97449

231.8

[M]-

623.97559

231.8

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

Lamectacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe