Dtxsid101028218 (C28H32Cl4N2O4)

Structural Information

Molecular Formula

SMILES

CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)OC3=C(C(=C(C(=C3)NC(=O)C4(CCCCC4)C)Cl)Cl)O)Cl)Cl

InChI

InChI=1S/C28H32Cl4N2O4/c1-27(11-5-3-6-12-27)25(36)33-16-9-10-18(22(31)20(16)29)38-19-15-17(21(30)23(32)24(19)35)34-26(37)28(2)13-7-4-8-14-28/h9-10,15,35H,3-8,11-14H2,1-2H3,(H,33,36)(H,34,37)

InChIKey

LLRSSEHZZFKZRK-UHFFFAOYSA-N

Compound name

N-[2,3-dichloro-4-[3,4-dichloro-2-hydroxy-5-[(1-methylcyclohexanecarbonyl)amino]phenoxy]phenyl]-1-methylcyclohexane-1-carboxamide

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]+	601.118906	227.8
[M+Na]+	623.100848	231.9
[M-H]-	599.104354	234.2
[M+NH4]+	618.145453	234.9
[M+K]+	639.074788	226.4
[M+H-H2O]+	583.108890	221.8
[M+HCOO]-	645.109831	222.5
[M+CH3COO]-	659.125481	254.1
[M+Na-2H]-	621.086296	222.0
[M]+	600.11108142	227.1
[M]-	600.11217858	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.118906

227.8

[M+Na]+

623.100848

231.9

[M-H]-

599.104354

234.2

[M+NH4]+

618.145453

234.9

[M+K]+

639.074788

226.4

[M+H-H2O]+

583.108890

221.8

[M+HCOO]-

645.109831

222.5

[M+CH3COO]-

659.125481

254.1

[M+Na-2H]-

621.086296

222.0

[M]+

600.11108142

227.1

[M]-

600.11217858

227.1

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

Dtxsid101028218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe