Ket_m565 (C26H30Cl2N4O6)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CNC(=O)CNC=O)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H30Cl2N4O6/c1-18(34)31-8-10-32(11-9-31)20-3-5-21(6-4-20)36-14-22-15-37-26(38-22,16-30-25(35)13-29-17-33)23-7-2-19(27)12-24(23)28/h2-7,12,17,22H,8-11,13-16H2,1H3,(H,29,33)(H,30,35)/t22-,26-/m0/s1

InChIKey

XRVDJJPAVOFCOR-NVQXNPDNSA-N

Compound name

N-[[(2R,4S)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-2-formamidoacetamide

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]+	565.161516	231.3
[M+Na]+	587.143458	234.2
[M-H]-	563.146964	240.8
[M+NH4]+	582.188063	233.7
[M+K]+	603.117398	231.4
[M+H-H2O]+	547.151500	220.8
[M+HCOO]-	609.152441	235.4
[M+CH3COO]-	623.168091	251.0
[M+Na-2H]-	585.128906	227.7
[M]+	564.15369142	235.2
[M]-	564.15478858	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.161516

231.3

[M+Na]+

587.143458

234.2

[M-H]-

563.146964

240.8

[M+NH4]+

582.188063

233.7

[M+K]+

603.117398

231.4

[M+H-H2O]+

547.151500

220.8

[M+HCOO]-

609.152441

235.4

[M+CH3COO]-

623.168091

251.0

[M+Na-2H]-

585.128906

227.7

[M]+

564.15369142

235.2

[M]-

564.15478858

235.2

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

Ket_m565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe