PubChemLite - 3-((3,4-dichlorobenzyl){3,4-dioxo-4-[(2,2,5,5-tetramethylcyclopentyl)oxy]butanoyl}amino)benzoic acid (C27H29Cl2NO6)

Structural Information

Molecular Formula

SMILES

CC1(CCC(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/C27H29Cl2NO6/c1-26(2)10-11-27(3,4)25(26)36-24(35)21(31)14-22(32)30(15-16-8-9-19(28)20(29)12-16)18-7-5-6-17(13-18)23(33)34/h5-9,12-13,25H,10-11,14-15H2,1-4H3,(H,33,34)

InChIKey

JJMKXJGFKROQFB-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,5,5-tetramethylcyclopentyl)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]+	534.14448	216.3
[M+Na]+	556.12642	222.3
[M-H]-	532.12992	225.7
[M+NH4]+	551.17102	228.5
[M+K]+	572.10036	218.4
[M+H-H2O]+	516.13446	211.7
[M+HCOO]-	578.13540	224.7
[M+CH3COO]-	592.15105	246.5
[M+Na-2H]-	554.11187	210.6
[M]+	533.13665	224.4
[M]-	533.13775	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.14448

216.3

[M+Na]+

556.12642

222.3

[M-H]-

532.12992

225.7

[M+NH4]+

551.17102

228.5

[M+K]+

572.10036

218.4

[M+H-H2O]+

516.13446

211.7

[M+HCOO]-

578.13540

224.7

[M+CH3COO]-

592.15105

246.5

[M+Na-2H]-

554.11187

210.6

[M]+

533.13665

224.4

[M]-

533.13775

224.4

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-[(2,2,5,5-tetramethylcyclopentyl)oxy]butanoyl}amino)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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