PubChemLite - 4-[[4-(1-tert-butyl-2,2-dimethyl-propoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid (C27H31Cl2NO6)

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

InChI

InChI=1S/C27H31Cl2NO6/c1-26(2,3)25(27(4,5)6)36-24(35)21(31)14-22(32)30(15-16-7-12-19(28)20(29)13-16)18-10-8-17(9-11-18)23(33)34/h7-13,25H,14-15H2,1-6H3,(H,33,34)

InChIKey

AARQAHGWBKVJQJ-UHFFFAOYSA-N

Compound name

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]+	536.16011	215.7
[M+Na]+	558.14205	219.6
[M-H]-	534.14555	221.9
[M+NH4]+	553.18665	222.5
[M+K]+	574.11599	217.0
[M+H-H2O]+	518.15009	210.1
[M+HCOO]-	580.15103	221.1
[M+CH3COO]-	594.16668	248.4
[M+Na-2H]-	556.12750	211.9
[M]+	535.15228	225.3
[M]-	535.15338	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.16011

215.7

[M+Na]+

558.14205

219.6

[M-H]-

534.14555

221.9

[M+NH4]+

553.18665

222.5

[M+K]+

574.11599

217.0

[M+H-H2O]+

518.15009

210.1

[M+HCOO]-

580.15103

221.1

[M+CH3COO]-

594.16668

248.4

[M+Na-2H]-

556.12750

211.9

[M]+

535.15228

225.3

[M]-

535.15338

225.3

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]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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