PubChemLite - 870521-57-6 (C26H21F3N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCC2=NC(=C(S2)C3=CC=C(C=C3)OC(F)(F)F)C4=CN=C(C=C4)OC)OCC(=O)O

InChI

InChI=1S/C26H21F3N2O6S/c1-15-11-19(8-9-20(15)36-14-23(32)33)35-13-22-31-24(17-5-10-21(34-2)30-12-17)25(38-22)16-3-6-18(7-4-16)37-26(27,28)29/h3-12H,13-14H2,1-2H3,(H,32,33)

InChIKey

XNAWXFHJMUGSMC-UHFFFAOYSA-N

Compound name

2-[4-[[4-(6-methoxypyridin-3-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]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]+	547.11452	225.7
[M+Na]+	569.09646	233.2
[M-H]-	545.09996	231.6
[M+NH4]+	564.14106	228.9
[M+K]+	585.07040	227.7
[M+H-H2O]+	529.10450	212.5
[M+HCOO]-	591.10544	235.7
[M+CH3COO]-	605.12109	242.8
[M+Na-2H]-	567.08191	222.0
[M]+	546.10669	231.5
[M]-	546.10779	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.11452

225.7

[M+Na]+

569.09646

233.2

[M-H]-

545.09996

231.6

[M+NH4]+

564.14106

228.9

[M+K]+

585.07040

227.7

[M+H-H2O]+

529.10450

212.5

[M+HCOO]-

591.10544

235.7

[M+CH3COO]-

605.12109

242.8

[M+Na-2H]-

567.08191

222.0

[M]+

546.10669

231.5

[M]-

546.10779

231.5

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

870521-57-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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