PubChemLite - Schembl2843650 (C33H31FN2O7S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC=C(C=C3)OC)N(CC4=CC=C(C=C4)OC)S(=O)(=O)C)C5=CC=C(C=C5)F

InChI

InChI=1S/C33H31FN2O7S/c1-35-33(37)31-27-17-30(42-20-22-7-15-26(41-3)16-8-22)28(18-29(27)43-32(31)23-9-11-24(34)12-10-23)36(44(4,38)39)19-21-5-13-25(40-2)14-6-21/h5-18H,19-20H2,1-4H3,(H,35,37)

InChIKey

ZQBCCWFOURNHAE-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-methyl-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]+	619.19088	250.7
[M+Na]+	641.17282	256.6
[M-H]-	617.17632	265.3
[M+NH4]+	636.21742	253.6
[M+K]+	657.14676	254.8
[M+H-H2O]+	601.18086	238.6
[M+HCOO]-	663.18180	267.1
[M+CH3COO]-	677.19745	268.2
[M+Na-2H]-	639.15827	250.3
[M]+	618.18305	262.2
[M]-	618.18415	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.19088

250.7

[M+Na]+

641.17282

256.6

[M-H]-

617.17632

265.3

[M+NH4]+

636.21742

253.6

[M+K]+

657.14676

254.8

[M+H-H2O]+

601.18086

238.6

[M+HCOO]-

663.18180

267.1

[M+CH3COO]-

677.19745

268.2

[M+Na-2H]-

639.15827

250.3

[M]+

618.18305

262.2

[M]-

618.18415

262.2

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

Schembl2843650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe