PubChemLite - 4-[(3,4-dichlorophenyl)methyl-[4-(1-methylcyclopentoxy)-3,4-dioxo-butanoyl]amino]benzoic acid (C24H23Cl2NO6)

Structural Information

Molecular Formula

SMILES

CC1(CCCC1)OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C24H23Cl2NO6/c1-24(10-2-3-11-24)33-23(32)20(28)13-21(29)27(14-15-4-9-18(25)19(26)12-15)17-7-5-16(6-8-17)22(30)31/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,30,31)

InChIKey

ATPUWQWMANNIGF-UHFFFAOYSA-N

Compound name

4-[(3,4-dichlorophenyl)methyl-[4-(1-methylcyclopentyl)oxy-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]+	492.09752	209.1
[M+Na]+	514.07946	213.6
[M-H]-	490.08296	218.0
[M+NH4]+	509.12406	220.3
[M+K]+	530.05340	209.6
[M+H-H2O]+	474.08750	203.1
[M+HCOO]-	536.08844	218.3
[M+CH3COO]-	550.10409	235.9
[M+Na-2H]-	512.06491	204.1
[M]+	491.08969	214.8
[M]-	491.09079	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.09752

209.1

[M+Na]+

514.07946

213.6

[M-H]-

490.08296

218.0

[M+NH4]+

509.12406

220.3

[M+K]+

530.05340

209.6

[M+H-H2O]+

474.08750

203.1

[M+HCOO]-

536.08844

218.3

[M+CH3COO]-

550.10409

235.9

[M+Na-2H]-

512.06491

204.1

[M]+

491.08969

214.8

[M]-

491.09079

214.8

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-methylcyclopentoxy)-3,4-dioxo-butanoyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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