PubChemLite - Acetic acid, (4-(2-(((4-chlorophenyl)sulfonyl)oxy)ethyl)-2-((4-(4-phenylbutoxy)benzoyl)amino)phenoxy)- (C33H32ClNO8S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)CCOS(=O)(=O)C4=CC=C(C=C4)Cl)OCC(=O)O

InChI

InChI=1S/C33H32ClNO8S/c34-27-12-16-29(17-13-27)44(39,40)43-21-19-25-9-18-31(42-23-32(36)37)30(22-25)35-33(38)26-10-14-28(15-11-26)41-20-5-4-8-24-6-2-1-3-7-24/h1-3,6-7,9-18,22H,4-5,8,19-21,23H2,(H,35,38)(H,36,37)

InChIKey

IEKGWEXVPPMDGZ-UHFFFAOYSA-N

Compound name

2-[4-[2-(4-chlorophenyl)sulfonyloxyethyl]-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic 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]+	638.16098	247.1
[M+Na]+	660.14292	248.9
[M-H]-	636.14642	256.9
[M+NH4]+	655.18752	246.8
[M+K]+	676.11686	243.9
[M+H-H2O]+	620.15096	235.4
[M+HCOO]-	682.15190	256.1
[M+CH3COO]-	696.16755	259.4
[M+Na-2H]-	658.12837	246.5
[M]+	637.15315	257.1
[M]-	637.15425	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.16098

247.1

[M+Na]+

660.14292

248.9

[M-H]-

636.14642

256.9

[M+NH4]+

655.18752

246.8

[M+K]+

676.11686

243.9

[M+H-H2O]+

620.15096

235.4

[M+HCOO]-

682.15190

256.1

[M+CH3COO]-

696.16755

259.4

[M+Na-2H]-

658.12837

246.5

[M]+

637.15315

257.1

[M]-

637.15425

257.1

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

Acetic acid, (4-(2-(((4-chlorophenyl)sulfonyl)oxy)ethyl)-2-((4-(4-phenylbutoxy)benzoyl)amino)phenoxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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