PubChemLite - Amg-009 (C26H26Cl2N2O7S)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)CC(=O)O)OC)NS(=O)(=O)C3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C26H26Cl2N2O7S/c1-3-4-11-29-26(33)17-6-9-21(37-22-8-5-16(13-25(31)32)12-23(22)36-2)20(14-17)30-38(34,35)24-10-7-18(27)15-19(24)28/h5-10,12,14-15,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32)

InChIKey

DKSKRBVXRDGYAS-UHFFFAOYSA-N

Compound name

2-[4-[4-(butylcarbamoyl)-2-[(2,4-dichlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]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]+	581.09108	227.7
[M+Na]+	603.07302	233.0
[M-H]-	579.07652	235.7
[M+NH4]+	598.11762	231.7
[M+K]+	619.04696	227.6
[M+H-H2O]+	563.08106	219.7
[M+HCOO]-	625.08200	233.9
[M+CH3COO]-	639.09765	252.8
[M+Na-2H]-	601.05847	226.5
[M]+	580.08325	238.8
[M]-	580.08435	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.09108

227.7

[M+Na]+

603.07302

233.0

[M-H]-

579.07652

235.7

[M+NH4]+

598.11762

231.7

[M+K]+

619.04696

227.6

[M+H-H2O]+

563.08106

219.7

[M+HCOO]-

625.08200

233.9

[M+CH3COO]-

639.09765

252.8

[M+Na-2H]-

601.05847

226.5

[M]+

580.08325

238.8

[M]-

580.08435

238.8

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

Amg-009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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