PubChemLite - Schembl2834506 (C26H28FN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)CN(C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OC(C)C)S(=O)(=O)C

InChI

InChI=1S/C26H28FN3O6S/c1-14(2)34-23-11-19-22(35-25(24(19)26(31)28-5)17-7-9-18(27)10-8-17)12-21(23)30(37(6,32)33)13-20-15(3)29-36-16(20)4/h7-12,14H,13H2,1-6H3,(H,28,31)

InChIKey

BAYKKGCZNCOSIS-UHFFFAOYSA-N

Compound name

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylsulfonylamino]-2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-1-benzofuran-3-carboxamide

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]+	530.17558	229.4
[M+Na]+	552.15752	237.9
[M-H]-	528.16102	242.3
[M+NH4]+	547.20212	236.7
[M+K]+	568.13146	237.5
[M+H-H2O]+	512.16556	221.7
[M+HCOO]-	574.16650	245.1
[M+CH3COO]-	588.18215	253.8
[M+Na-2H]-	550.14297	226.7
[M]+	529.16775	242.1
[M]-	529.16885	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.17558

229.4

[M+Na]+

552.15752

237.9

[M-H]-

528.16102

242.3

[M+NH4]+

547.20212

236.7

[M+K]+

568.13146

237.5

[M+H-H2O]+

512.16556

221.7

[M+HCOO]-

574.16650

245.1

[M+CH3COO]-

588.18215

253.8

[M+Na-2H]-

550.14297

226.7

[M]+

529.16775

242.1

[M]-

529.16885

242.1

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

Schembl2834506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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