PubChemLite - 2-chloro-4-[[4-(1-cyclopentyl-1-methyl-ethoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid (C26H26Cl3NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CCCC1)OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=C(C=C3)C(=O)O)Cl

InChI

InChI=1S/C26H26Cl3NO6/c1-26(2,16-5-3-4-6-16)36-25(35)22(31)13-23(32)30(14-15-7-10-19(27)21(29)11-15)17-8-9-18(24(33)34)20(28)12-17/h7-12,16H,3-6,13-14H2,1-2H3,(H,33,34)

InChIKey

XBAGBSBSMXDHKE-UHFFFAOYSA-N

Compound name

2-chloro-4-[[4-(2-cyclopentylpropan-2-yloxy)-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]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]+	554.08988	221.0
[M+Na]+	576.07182	224.9
[M-H]-	552.07532	229.0
[M+NH4]+	571.11642	228.5
[M+K]+	592.04576	220.6
[M+H-H2O]+	536.07986	215.4
[M+HCOO]-	598.08080	223.0
[M+CH3COO]-	612.09645	247.1
[M+Na-2H]-	574.05727	213.9
[M]+	553.08205	227.8
[M]-	553.08315	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.08988

221.0

[M+Na]+

576.07182

224.9

[M-H]-

552.07532

229.0

[M+NH4]+

571.11642

228.5

[M+K]+

592.04576

220.6

[M+H-H2O]+

536.07986

215.4

[M+HCOO]-

598.08080

223.0

[M+CH3COO]-

612.09645

247.1

[M+Na-2H]-

574.05727

213.9

[M]+

553.08205

227.8

[M]-

553.08315

227.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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