PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,3-trimethylbutoxy)butanoyl]amino]-2-isopropoxy-benzoic acid (C28H33Cl2NO7)

Structural Information

Molecular Formula

SMILES

CC(C)CC(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(C)C

InChI

InChI=1S/C28H33Cl2NO7/c1-16(2)14-28(5,6)38-27(36)23(32)13-25(33)31(15-18-7-10-21(29)22(30)11-18)19-8-9-20(26(34)35)24(12-19)37-17(3)4/h7-12,16-17H,13-15H2,1-6H3,(H,34,35)

InChIKey

OPFQEKKFSYCCTK-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[4-(2,4-dimethylpentan-2-yloxy)-3,4-dioxobutanoyl]amino]-2-propan-2-yloxybenzoic 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	221.8
[M+Na]+	588.15262	225.2
[M-H]-	564.15612	227.8
[M+NH4]+	583.19722	227.2
[M+K]+	604.12656	223.3
[M+H-H2O]+	548.16066	215.8
[M+HCOO]-	610.16160	227.7
[M+CH3COO]-	624.17725	256.3
[M+Na-2H]-	586.13807	214.8
[M]+	565.16285	233.7
[M]-	565.16395	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.17068

221.8

[M+Na]+

588.15262

225.2

[M-H]-

564.15612

227.8

[M+NH4]+

583.19722

227.2

[M+K]+

604.12656

223.3

[M+H-H2O]+

548.16066

215.8

[M+HCOO]-

610.16160

227.7

[M+CH3COO]-

624.17725

256.3

[M+Na-2H]-

586.13807

214.8

[M]+

565.16285

233.7

[M]-

565.16395

233.7

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

4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,3-trimethylbutoxy)butanoyl]amino]-2-isopropoxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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