PubChemLite - Schembl2838812 (C24H28FN3O6S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCCN3CCOCC3)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C24H28FN3O6S/c1-26-24(29)22-18-14-21(33-13-10-28-8-11-32-12-9-28)19(27(2)35(3,30)31)15-20(18)34-23(22)16-4-6-17(25)7-5-16/h4-7,14-15H,8-13H2,1-3H3,(H,26,29)

InChIKey

XTTKJFFOFBTAMW-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-morpholin-4-ylethoxy)-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]+	506.17555	219.0
[M+Na]+	528.15749	224.6
[M-H]-	504.16099	229.5
[M+NH4]+	523.20209	224.5
[M+K]+	544.13143	223.7
[M+H-H2O]+	488.16553	209.2
[M+HCOO]-	550.16647	231.5
[M+CH3COO]-	564.18212	246.2
[M+Na-2H]-	526.14294	219.6
[M]+	505.16772	225.6
[M]-	505.16882	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.17555

219.0

[M+Na]+

528.15749

224.6

[M-H]-

504.16099

229.5

[M+NH4]+

523.20209

224.5

[M+K]+

544.13143

223.7

[M+H-H2O]+

488.16553

209.2

[M+HCOO]-

550.16647

231.5

[M+CH3COO]-

564.18212

246.2

[M+Na-2H]-

526.14294

219.6

[M]+

505.16772

225.6

[M]-

505.16882

225.6

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

Schembl2838812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe