PubChemLite - Schembl2838541 (C27H27FN2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27FN2O7S/c1-29-27(31)25-21-13-24(36-15-16-10-19(34-3)12-20(11-16)35-4)22(30(2)38(5,32)33)14-23(21)37-26(25)17-6-8-18(28)9-7-17/h6-14H,15H2,1-5H3,(H,29,31)

InChIKey

DFOQVZCUUKYTTM-UHFFFAOYSA-N

Compound name

5-[(3,5-dimethoxyphenyl)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]+	543.15958	230.2
[M+Na]+	565.14152	237.8
[M-H]-	541.14502	242.5
[M+NH4]+	560.18612	237.1
[M+K]+	581.11546	236.6
[M+H-H2O]+	525.14956	219.9
[M+HCOO]-	587.15050	247.6
[M+CH3COO]-	601.16615	255.4
[M+Na-2H]-	563.12697	230.4
[M]+	542.15175	242.8
[M]-	542.15285	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.15958

230.2

[M+Na]+

565.14152

237.8

[M-H]-

541.14502

242.5

[M+NH4]+

560.18612

237.1

[M+K]+

581.11546

236.6

[M+H-H2O]+

525.14956

219.9

[M+HCOO]-

587.15050

247.6

[M+CH3COO]-

601.16615

255.4

[M+Na-2H]-

563.12697

230.4

[M]+

542.15175

242.8

[M]-

542.15285

242.8

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

Schembl2838541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe