PubChemLite - 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,6,6-tetramethylcyclohexoxy)butanoyl]amino]benzoic acid (C28H30Cl3NO6)

Structural Information

Molecular Formula

SMILES

CC1(CCCC(C1OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)C(=O)O)Cl)(C)C)C

InChI

InChI=1S/C28H30Cl3NO6/c1-27(2)10-5-11-28(3,4)26(27)38-25(37)22(33)14-23(34)32(15-16-6-9-19(29)21(31)12-16)17-7-8-18(24(35)36)20(30)13-17/h6-9,12-13,26H,5,10-11,14-15H2,1-4H3,(H,35,36)

InChIKey

KSOCJIOMZQAFIE-UHFFFAOYSA-N

Compound name

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,6,6-tetramethylcyclohexyl)oxybutanoyl]amino]benzoic 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]+	582.12118	217.7
[M+Na]+	604.10312	223.4
[M-H]-	580.10662	225.5
[M+NH4]+	599.14772	226.7
[M+K]+	620.07706	219.9
[M+H-H2O]+	564.11116	213.3
[M+HCOO]-	626.11210	219.0
[M+CH3COO]-	640.12775	254.5
[M+Na-2H]-	602.08857	212.2
[M]+	581.11335	225.4
[M]-	581.11445	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.12118

217.7

[M+Na]+

604.10312

223.4

[M-H]-

580.10662

225.5

[M+NH4]+

599.14772

226.7

[M+K]+

620.07706

219.9

[M+H-H2O]+

564.11116

213.3

[M+HCOO]-

626.11210

219.0

[M+CH3COO]-

640.12775

254.5

[M+Na-2H]-

602.08857

212.2

[M]+

581.11335

225.4

[M]-

581.11445

225.4

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

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,6,6-tetramethylcyclohexoxy)butanoyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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