PubChemLite - Schembl5495437 (C28H29FN2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(CC4=CC=C(C=C4)OC)S(=O)(=O)C

InChI

InChI=1S/C28H29FN2O6S/c1-17(2)36-25-14-22-24(37-27(26(22)28(32)30-3)19-8-10-20(29)11-9-19)15-23(25)31(38(5,33)34)16-18-6-12-21(35-4)13-7-18/h6-15,17H,16H2,1-5H3,(H,30,32)

InChIKey

FCXXQEIQKHFBIF-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-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]+	541.18031	231.2
[M+Na]+	563.16225	237.7
[M-H]-	539.16575	243.1
[M+NH4]+	558.20685	238.0
[M+K]+	579.13619	236.0
[M+H-H2O]+	523.17029	221.0
[M+HCOO]-	585.17123	247.2
[M+CH3COO]-	599.18688	255.5
[M+Na-2H]-	561.14770	230.3
[M]+	540.17248	241.9
[M]-	540.17358	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.18031

231.2

[M+Na]+

563.16225

237.7

[M-H]-

539.16575

243.1

[M+NH4]+

558.20685

238.0

[M+K]+

579.13619

236.0

[M+H-H2O]+

523.17029

221.0

[M+HCOO]-

585.17123

247.2

[M+CH3COO]-

599.18688

255.5

[M+Na-2H]-

561.14770

230.3

[M]+

540.17248

241.9

[M]-

540.17358

241.9

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

Schembl5495437

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe