PubChemLite - Schembl2841607 (C26H25FN2O7S2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC=C(C=C3)S(=O)(=O)C)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C26H25FN2O7S2/c1-28-26(30)24-20-13-23(35-15-16-5-11-19(12-6-16)37(3,31)32)21(29(2)38(4,33)34)14-22(20)36-25(24)17-7-9-18(27)10-8-17/h5-14H,15H2,1-4H3,(H,28,30)

InChIKey

SNTZPFGWKAHVBL-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[(4-methylsulfonylphenyl)methoxy]-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]+	561.11598	232.0
[M+Na]+	583.09792	239.5
[M-H]-	559.10142	243.3
[M+NH4]+	578.14252	238.1
[M+K]+	599.07186	236.7
[M+H-H2O]+	543.10596	223.0
[M+HCOO]-	605.10690	243.5
[M+CH3COO]-	619.12255	253.7
[M+Na-2H]-	581.08337	235.1
[M]+	560.10815	242.7
[M]-	560.10925	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.11598

232.0

[M+Na]+

583.09792

239.5

[M-H]-

559.10142

243.3

[M+NH4]+

578.14252

238.1

[M+K]+

599.07186

236.7

[M+H-H2O]+

543.10596

223.0

[M+HCOO]-

605.10690

243.5

[M+CH3COO]-

619.12255

253.7

[M+Na-2H]-

581.08337

235.1

[M]+

560.10815

242.7

[M]-

560.10925

242.7

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

Schembl2841607

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe