PubChemLite - Schembl2836313 (C28H28F2N2O6S)

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(CC(C4=CC=C(C=C4)F)O)S(=O)(=O)C

InChI

InChI=1S/C28H28F2N2O6S/c1-16(2)37-25-13-21-24(38-27(26(21)28(34)31-3)18-7-11-20(30)12-8-18)14-22(25)32(39(4,35)36)15-23(33)17-5-9-19(29)10-6-17/h5-14,16,23,33H,15H2,1-4H3,(H,31,34)

InChIKey

TVDQKUPRGOFVME-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]-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]+	559.17092	232.4
[M+Na]+	581.15286	238.1
[M-H]-	557.15636	241.6
[M+NH4]+	576.19746	237.6
[M+K]+	597.12680	236.0
[M+H-H2O]+	541.16090	222.0
[M+HCOO]-	603.16184	244.9
[M+CH3COO]-	617.17749	256.9
[M+Na-2H]-	579.13831	229.9
[M]+	558.16309	239.9
[M]-	558.16419	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.17092

232.4

[M+Na]+

581.15286

238.1

[M-H]-

557.15636

241.6

[M+NH4]+

576.19746

237.6

[M+K]+

597.12680

236.0

[M+H-H2O]+

541.16090

222.0

[M+HCOO]-

603.16184

244.9

[M+CH3COO]-

617.17749

256.9

[M+Na-2H]-

579.13831

229.9

[M]+

558.16309

239.9

[M]-

558.16419

239.9

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

Schembl2836313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe