PubChemLite - Schembl2873019 (C29H27FN4O5S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=NC=CN3CC4=CC=CC=C4)N(C)S(=O)(=O)C)C5=CC=C(C=C5)F

InChI

InChI=1S/C29H27FN4O5S/c1-31-29(35)27-22-15-25(38-18-26-32-13-14-34(26)17-19-7-5-4-6-8-19)23(33(2)40(3,36)37)16-24(22)39-28(27)20-9-11-21(30)12-10-20/h4-16H,17-18H2,1-3H3,(H,31,35)

InChIKey

LARXPGHELASFEI-UHFFFAOYSA-N

Compound name

5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-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]+	563.17592	234.8
[M+Na]+	585.15786	242.8
[M-H]-	561.16136	248.5
[M+NH4]+	580.20246	239.9
[M+K]+	601.13180	239.3
[M+H-H2O]+	545.16590	224.7
[M+HCOO]-	607.16684	251.2
[M+CH3COO]-	621.18249	256.1
[M+Na-2H]-	583.14331	233.7
[M]+	562.16809	244.5
[M]-	562.16919	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.17592

234.8

[M+Na]+

585.15786

242.8

[M-H]-

561.16136

248.5

[M+NH4]+

580.20246

239.9

[M+K]+

601.13180

239.3

[M+H-H2O]+

545.16590

224.7

[M+HCOO]-

607.16684

251.2

[M+CH3COO]-

621.18249

256.1

[M+Na-2H]-

583.14331

233.7

[M]+

562.16809

244.5

[M]-

562.16919

244.5

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

Schembl2873019

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe