PubChemLite - Schembl2842716 (C26H32FN3O6S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(CCN4CCOCC4)S(=O)(=O)C

InChI

InChI=1S/C26H32FN3O6S/c1-17(2)35-23-15-20-22(36-25(24(20)26(31)28-3)18-5-7-19(27)8-6-18)16-21(23)30(37(4,32)33)10-9-29-11-13-34-14-12-29/h5-8,15-17H,9-14H2,1-4H3,(H,28,31)

InChIKey

OTDYEPTWJQRYJP-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-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]+	534.20688	227.3
[M+Na]+	556.18882	231.4
[M-H]-	532.19232	237.4
[M+NH4]+	551.23342	231.5
[M+K]+	572.16276	230.9
[M+H-H2O]+	516.19686	217.4
[M+HCOO]-	578.19780	238.0
[M+CH3COO]-	592.21345	252.8
[M+Na-2H]-	554.17427	226.1
[M]+	533.19905	234.0
[M]-	533.20015	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.20688

227.3

[M+Na]+

556.18882

231.4

[M-H]-

532.19232

237.4

[M+NH4]+

551.23342

231.5

[M+K]+

572.16276

230.9

[M+H-H2O]+

516.19686

217.4

[M+HCOO]-

578.19780

238.0

[M+CH3COO]-

592.21345

252.8

[M+Na-2H]-

554.17427

226.1

[M]+

533.19905

234.0

[M]-

533.20015

234.0

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

Schembl2842716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe