PubChemLite - 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]+	601.11891	227.8
[M+Na]+	623.10085	231.9
[M-H]-	599.10435	234.2
[M+NH4]+	618.14545	234.9
[M+K]+	639.07479	226.4
[M+H-H2O]+	583.10889	221.8
[M+HCOO]-	645.10983	222.5
[M+CH3COO]-	659.12548	254.1
[M+Na-2H]-	621.08630	222.0
[M]+	600.11108	227.1
[M]-	600.11218	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.11891

227.8

[M+Na]+

623.10085

231.9

[M-H]-

599.10435

234.2

[M+NH4]+

618.14545

234.9

[M+K]+

639.07479

226.4

[M+H-H2O]+

583.10889

221.8

[M+HCOO]-

645.10983

222.5

[M+CH3COO]-

659.12548

254.1

[M+Na-2H]-

621.08630

222.0

[M]+

600.11108

227.1

[M]-

600.11218

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