PubChemLite - Schembl2837677 (C25H22F2N2O6S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)O)N(CC(C3=CC=C(C=C3)F)O)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C25H22F2N2O6S/c1-28-25(32)23-18-11-20(30)19(12-22(18)35-24(23)15-5-9-17(27)10-6-15)29(36(2,33)34)13-21(31)14-3-7-16(26)8-4-14/h3-12,21,30-31H,13H2,1-2H3,(H,28,32)

InChIKey

QUTGIIAAFKRDHW-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-[[2-(4-fluorophenyl)-2-hydroxyethyl]-methylsulfonylamino]-5-hydroxy-N-methyl-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]+	517.12392	219.1
[M+Na]+	539.10586	226.1
[M-H]-	515.10936	227.5
[M+NH4]+	534.15046	225.5
[M+K]+	555.07980	223.1
[M+H-H2O]+	499.11390	209.2
[M+HCOO]-	561.11484	232.2
[M+CH3COO]-	575.13049	245.6
[M+Na-2H]-	537.09131	218.6
[M]+	516.11609	224.6
[M]-	516.11719	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.12392

219.1

[M+Na]+

539.10586

226.1

[M-H]-

515.10936

227.5

[M+NH4]+

534.15046

225.5

[M+K]+

555.07980

223.1

[M+H-H2O]+

499.11390

209.2

[M+HCOO]-

561.11484

232.2

[M+CH3COO]-

575.13049

245.6

[M+Na-2H]-

537.09131

218.6

[M]+

516.11609

224.6

[M]-

516.11719

224.6

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

Schembl2837677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe