PubChemLite - 4-[[4-(1-tert-butyl-2,2-dimethyl-propoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]-2-ethoxy-benzoic acid (C29H35Cl2NO7)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C(=O)OC(C(C)(C)C)C(C)(C)C)C(=O)O

InChI

InChI=1S/C29H35Cl2NO7/c1-8-38-23-14-18(10-11-19(23)25(35)36)32(16-17-9-12-20(30)21(31)13-17)24(34)15-22(33)26(37)39-27(28(2,3)4)29(5,6)7/h9-14,27H,8,15-16H2,1-7H3,(H,35,36)

InChIKey

MKEIFJDHTYXVDK-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,4,4-tetramethylpentan-3-yloxy)butanoyl]amino]-2-ethoxybenzoic 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]+	580.18638	225.5
[M+Na]+	602.16832	229.1
[M-H]-	578.17182	231.7
[M+NH4]+	597.21292	230.7
[M+K]+	618.14226	227.2
[M+H-H2O]+	562.17636	219.7
[M+HCOO]-	624.17730	230.5
[M+CH3COO]-	638.19295	257.3
[M+Na-2H]-	600.15377	220.6
[M]+	579.17855	237.5
[M]-	579.17965	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.18638

225.5

[M+Na]+

602.16832

229.1

[M-H]-

578.17182

231.7

[M+NH4]+

597.21292

230.7

[M+K]+

618.14226

227.2

[M+H-H2O]+

562.17636

219.7

[M+HCOO]-

624.17730

230.5

[M+CH3COO]-

638.19295

257.3

[M+Na-2H]-

600.15377

220.6

[M]+

579.17855

237.5

[M]-

579.17965

237.5

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

4-[[4-(1-tert-butyl-2,2-dimethyl-propoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]-2-ethoxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe