PubChemLite - Schembl2836612 (C25H26FN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)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/C25H26FN3O6S/c1-14(2)33-22-11-19-21(12-20(22)29(36(5,31)32)13-18-10-15(3)35-28-18)34-24(23(19)25(30)27-4)16-6-8-17(26)9-7-16/h6-12,14H,13H2,1-5H3,(H,27,30)

InChIKey

KSBNPPXDVWCLHS-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methyl-methylsulfonylamino]-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]+	516.15993	224.6
[M+Na]+	538.14187	232.8
[M-H]-	514.14537	237.3
[M+NH4]+	533.18647	232.2
[M+K]+	554.11581	232.5
[M+H-H2O]+	498.14991	216.8
[M+HCOO]-	560.15085	240.7
[M+CH3COO]-	574.16650	249.6
[M+Na-2H]-	536.12732	223.0
[M]+	515.15210	236.5
[M]-	515.15320	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.15993

224.6

[M+Na]+

538.14187

232.8

[M-H]-

514.14537

237.3

[M+NH4]+

533.18647

232.2

[M+K]+

554.11581

232.5

[M+H-H2O]+

498.14991

216.8

[M+HCOO]-

560.15085

240.7

[M+CH3COO]-

574.16650

249.6

[M+Na-2H]-

536.12732

223.0

[M]+

515.15210

236.5

[M]-

515.15320

236.5

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

Schembl2836612

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe