PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(1,1,2-trimethylpropoxy)butanoyl]amino]benzoic acid (C24H25Cl2NO6)

Structural Information

Molecular Formula

SMILES

CC(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

InChI

InChI=1S/C24H25Cl2NO6/c1-14(2)24(3,4)33-23(32)20(28)12-21(29)27(13-15-5-10-18(25)19(26)11-15)17-8-6-16(7-9-17)22(30)31/h5-11,14H,12-13H2,1-4H3,(H,30,31)

InChIKey

NEXWXTIPFBICLN-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[4-(2,3-dimethylbutan-2-yloxy)-3,4-dioxobutanoyl]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]+	494.11318	205.4
[M+Na]+	516.09512	210.1
[M-H]-	492.09862	211.6
[M+NH4]+	511.13972	213.5
[M+K]+	532.06906	207.1
[M+H-H2O]+	476.10316	199.5
[M+HCOO]-	538.10410	213.2
[M+CH3COO]-	552.11975	241.0
[M+Na-2H]-	514.08057	201.3
[M]+	493.10535	214.5
[M]-	493.10645	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.11318

205.4

[M+Na]+

516.09512

210.1

[M-H]-

492.09862

211.6

[M+NH4]+

511.13972

213.5

[M+K]+

532.06906

207.1

[M+H-H2O]+

476.10316

199.5

[M+HCOO]-

538.10410

213.2

[M+CH3COO]-

552.11975

241.0

[M+Na-2H]-

514.08057

201.3

[M]+

493.10535

214.5

[M]-

493.10645

214.5

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-(1,1,2-trimethylpropoxy)butanoyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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