PubChemLite - 3-((3,4-dichlorobenzyl){3,4-dioxo-4-[(2,2,6,6-tetramethylcyclohexyl)oxy]butanoyl}amino)benzoic acid (C28H31Cl2NO6)

Structural Information

Molecular Formula

SMILES

CC1(CCCC(C1OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=CC(=C3)C(=O)O)(C)C)C

InChI

InChI=1S/C28H31Cl2NO6/c1-27(2)11-6-12-28(3,4)26(27)37-25(36)22(32)15-23(33)31(16-17-9-10-20(29)21(30)13-17)19-8-5-7-18(14-19)24(34)35/h5,7-10,13-14,26H,6,11-12,15-16H2,1-4H3,(H,34,35)

InChIKey

DWJHRFGEYIBXJJ-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,6,6-tetramethylcyclohexyl)oxybutanoyl]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]+	548.16011	217.7
[M+Na]+	570.14205	222.5
[M-H]-	546.14555	226.2
[M+NH4]+	565.18665	227.4
[M+K]+	586.11599	219.3
[M+H-H2O]+	530.15009	211.9
[M+HCOO]-	592.15103	223.7
[M+CH3COO]-	606.16668	250.1
[M+Na-2H]-	568.12750	212.9
[M]+	547.15228	224.2
[M]-	547.15338	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.16011

217.7

[M+Na]+

570.14205

222.5

[M-H]-

546.14555

226.2

[M+NH4]+

565.18665

227.4

[M+K]+

586.11599

219.3

[M+H-H2O]+

530.15009

211.9

[M+HCOO]-

592.15103

223.7

[M+CH3COO]-

606.16668

250.1

[M+Na-2H]-

568.12750

212.9

[M]+

547.15228

224.2

[M]-

547.15338

224.2

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

3-((3,4-dichlorobenzyl){3,4-dioxo-4-[(2,2,6,6-tetramethylcyclohexyl)oxy]butanoyl}amino)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe