PubChemLite - 4-[[4-(1-tert-butyl-2,2-dimethyl-propoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]-2-chloro-benzoic acid (C27H30Cl3NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H30Cl3NO6/c1-26(2,3)25(27(4,5)6)37-24(36)21(32)13-22(33)31(14-15-7-10-18(28)20(30)11-15)16-8-9-17(23(34)35)19(29)12-16/h7-12,25H,13-14H2,1-6H3,(H,34,35)

InChIKey

SPBKCIZPVZXCBB-UHFFFAOYSA-N

Compound name

2-chloro-4-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,2,4,4-tetramethylpentan-3-yloxy)butanoyl]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]+	570.12118	217.3
[M+Na]+	592.10312	222.2
[M-H]-	568.10662	223.0
[M+NH4]+	587.14772	223.5
[M+K]+	608.07706	219.0
[M+H-H2O]+	552.11116	212.8
[M+HCOO]-	614.11210	218.0
[M+CH3COO]-	628.12775	252.9
[M+Na-2H]-	590.08857	212.5
[M]+	569.11335	227.9
[M]-	569.11445	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.12118

217.3

[M+Na]+

592.10312

222.2

[M-H]-

568.10662

223.0

[M+NH4]+

587.14772

223.5

[M+K]+

608.07706

219.0

[M+H-H2O]+

552.11116

212.8

[M+HCOO]-

614.11210

218.0

[M+CH3COO]-

628.12775

252.9

[M+Na-2H]-

590.08857

212.5

[M]+

569.11335

227.9

[M]-

569.11445

227.9

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

4-[[4-(1-tert-butyl-2,2-dimethyl-propoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]-2-chloro-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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