PubChemLite - 2-chloro-4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,5,5-tetramethylcyclopentoxy)butanoyl]amino]benzoic acid (C27H28Cl3NO6)

Structural Information

Molecular Formula

SMILES

CC1(CCC(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/C27H28Cl3NO6/c1-26(2)9-10-27(3,4)25(26)37-24(36)21(32)13-22(33)31(14-15-5-8-18(28)20(30)11-15)16-6-7-17(23(34)35)19(29)12-16/h5-8,11-12,25H,9-10,13-14H2,1-4H3,(H,34,35)

InChIKey

FMPPPRHFMDWCFW-UHFFFAOYSA-N

Compound name

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,5,5-tetramethylcyclopentyl)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]+	568.10548	217.6
[M+Na]+	590.08742	224.4
[M-H]-	566.09092	226.2
[M+NH4]+	585.13202	229.0
[M+K]+	606.06136	220.1
[M+H-H2O]+	550.09546	214.2
[M+HCOO]-	612.09640	221.1
[M+CH3COO]-	626.11205	251.0
[M+Na-2H]-	588.07287	211.0
[M]+	567.09765	226.6
[M]-	567.09875	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.10548

217.6

[M+Na]+

590.08742

224.4

[M-H]-

566.09092

226.2

[M+NH4]+

585.13202

229.0

[M+K]+

606.06136

220.1

[M+H-H2O]+

550.09546

214.2

[M+HCOO]-

612.09640

221.1

[M+CH3COO]-

626.11205

251.0

[M+Na-2H]-

588.07287

211.0

[M]+

567.09765

226.6

[M]-

567.09875

226.6

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-(2,2,5,5-tetramethylcyclopentoxy)butanoyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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