PubChemLite - 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2,2-tetramethylpropoxy)butanoyl]amino]benzoic acid (C25H27Cl2NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H27Cl2NO6/c1-24(2,3)25(4,5)34-23(33)20(29)13-21(30)28(14-15-9-10-18(26)19(27)11-15)17-8-6-7-16(12-17)22(31)32/h6-12H,13-14H2,1-5H3,(H,31,32)

InChIKey

CJTQBHQACFXIIB-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]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]+	508.12883	209.2
[M+Na]+	530.11077	214.2
[M-H]-	506.11427	215.6
[M+NH4]+	525.15537	217.1
[M+K]+	546.08471	211.1
[M+H-H2O]+	490.11881	203.5
[M+HCOO]-	552.11975	216.1
[M+CH3COO]-	566.13540	242.6
[M+Na-2H]-	528.09622	207.1
[M]+	507.12100	218.6
[M]-	507.12210	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.12883

209.2

[M+Na]+

530.11077

214.2

[M-H]-

506.11427

215.6

[M+NH4]+

525.15537

217.1

[M+K]+

546.08471

211.1

[M+H-H2O]+

490.11881

203.5

[M+HCOO]-

552.11975

216.1

[M+CH3COO]-

566.13540

242.6

[M+Na-2H]-

528.09622

207.1

[M]+

507.12100

218.6

[M]-

507.12210

218.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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