PubChemLite - 4-[[4-(1-tert-butyl-2,2-dimethyl-propoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]-2-methoxy-benzoic acid (C28H33Cl2NO7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(C(C)(C)C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC(=C(C=C2)C(=O)O)OC

InChI

InChI=1S/C28H33Cl2NO7/c1-27(2,3)26(28(4,5)6)38-25(36)21(32)14-23(33)31(15-16-8-11-19(29)20(30)12-16)17-9-10-18(24(34)35)22(13-17)37-7/h8-13,26H,14-15H2,1-7H3,(H,34,35)

InChIKey

KCSALTQGDRDIGT-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,4,4-tetramethylpentan-3-yloxy)butanoyl]amino]-2-methoxybenzoic 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]+	566.17068	220.9
[M+Na]+	588.15262	225.0
[M-H]-	564.15612	227.4
[M+NH4]+	583.19722	226.7
[M+K]+	604.12656	223.3
[M+H-H2O]+	548.16066	215.3
[M+HCOO]-	610.16160	226.3
[M+CH3COO]-	624.17725	254.6
[M+Na-2H]-	586.13807	216.6
[M]+	565.16285	232.7
[M]-	565.16395	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.17068

220.9

[M+Na]+

588.15262

225.0

[M-H]-

564.15612

227.4

[M+NH4]+

583.19722

226.7

[M+K]+

604.12656

223.3

[M+H-H2O]+

548.16066

215.3

[M+HCOO]-

610.16160

226.3

[M+CH3COO]-

624.17725

254.6

[M+Na-2H]-

586.13807

216.6

[M]+

565.16285

232.7

[M]-

565.16395

232.7

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-methoxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe