PubChemLite - 4-[[4-(1-adamantyloxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid (C28H27Cl2NO6)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)OC(=O)C(=O)CC(=O)N(CC4=CC(=C(C=C4)Cl)Cl)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C28H27Cl2NO6/c29-22-6-1-16(10-23(22)30)15-31(21-4-2-20(3-5-21)26(34)35)25(33)11-24(32)27(36)37-28-12-17-7-18(13-28)9-19(8-17)14-28/h1-6,10,17-19H,7-9,11-15H2,(H,34,35)

InChIKey

CXYAGEHXJDCAKX-UHFFFAOYSA-N

Compound name

4-[[4-(1-adamantyloxy)-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]+	544.12878	214.6
[M+Na]+	566.11072	213.6
[M-H]-	542.11422	213.9
[M+NH4]+	561.15532	226.4
[M+K]+	582.08466	211.0
[M+H-H2O]+	526.11876	207.5
[M+HCOO]-	588.11970	208.4
[M+CH3COO]-	602.13535	217.6
[M+Na-2H]-	564.09617	217.3
[M]+	543.12095	221.6
[M]-	543.12205	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.12878

214.6

[M+Na]+

566.11072

213.6

[M-H]-

542.11422

213.9

[M+NH4]+

561.15532

226.4

[M+K]+

582.08466

211.0

[M+H-H2O]+

526.11876

207.5

[M+HCOO]-

588.11970

208.4

[M+CH3COO]-

602.13535

217.6

[M+Na-2H]-

564.09617

217.3

[M]+

543.12095

221.6

[M]-

543.12205

221.6

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

4-[[4-(1-adamantyloxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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