PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[4-(1,1-dimethylpropoxy)-3,4-dioxo-butanoyl]amino]-3-methoxy-benzoic acid (C24H25Cl2NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H25Cl2NO7/c1-5-24(2,3)34-23(32)19(28)12-21(29)27(13-14-6-8-16(25)17(26)10-14)18-9-7-15(22(30)31)11-20(18)33-4/h6-11H,5,12-13H2,1-4H3,(H,30,31)

InChIKey

OAKCEWFHGHNSBB-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]-3-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]+	510.10808	208.5
[M+Na]+	532.09002	214.0
[M-H]-	508.09352	215.0
[M+NH4]+	527.13462	216.2
[M+K]+	548.06396	211.4
[M+H-H2O]+	492.09806	202.4
[M+HCOO]-	554.09900	217.4
[M+CH3COO]-	568.11465	243.5
[M+Na-2H]-	530.07547	205.1
[M]+	509.10025	219.8
[M]-	509.10135	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.10808

208.5

[M+Na]+

532.09002

214.0

[M-H]-

508.09352

215.0

[M+NH4]+

527.13462

216.2

[M+K]+

548.06396

211.4

[M+H-H2O]+

492.09806

202.4

[M+HCOO]-

554.09900

217.4

[M+CH3COO]-

568.11465

243.5

[M+Na-2H]-

530.07547

205.1

[M]+

509.10025

219.8

[M]-

509.10135

219.8

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-[4-(1,1-dimethylpropoxy)-3,4-dioxo-butanoyl]amino]-3-methoxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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