PubChemLite - 4-[[4-(1-cyclohexyl-1-methyl-ethoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid (C27H29Cl2NO6)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CCCCC1)OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C27H29Cl2NO6/c1-27(2,19-6-4-3-5-7-19)36-26(35)23(31)15-24(32)30(16-17-8-13-21(28)22(29)14-17)20-11-9-18(10-12-20)25(33)34/h8-14,19H,3-7,15-16H2,1-2H3,(H,33,34)

InChIKey

KMGKBHHBKWLEBA-UHFFFAOYSA-N

Compound name

4-[[4-(2-cyclohexylpropan-2-yloxy)-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]+	534.14448	217.4
[M+Na]+	556.12642	219.1
[M-H]-	532.12992	225.1
[M+NH4]+	551.17102	223.0
[M+K]+	572.10036	215.5
[M+H-H2O]+	516.13446	209.8
[M+HCOO]-	578.13540	221.9
[M+CH3COO]-	592.15105	246.1
[M+Na-2H]-	554.11187	212.6
[M]+	533.13665	221.4
[M]-	533.13775	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.14448

217.4

[M+Na]+

556.12642

219.1

[M-H]-

532.12992

225.1

[M+NH4]+

551.17102

223.0

[M+K]+

572.10036

215.5

[M+H-H2O]+

516.13446

209.8

[M+HCOO]-

578.13540

221.9

[M+CH3COO]-

592.15105

246.1

[M+Na-2H]-

554.11187

212.6

[M]+

533.13665

221.4

[M]-

533.13775

221.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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