PubChemLite - Schembl2839117 (C28H27FN2O7S)

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(CC4=CC=C(C=C4)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C28H27FN2O7S/c1-16(2)37-24-13-21-23(38-26(25(21)27(32)30-3)18-9-11-20(29)12-10-18)14-22(24)31(39(4,35)36)15-17-5-7-19(8-6-17)28(33)34/h5-14,16H,15H2,1-4H3,(H,30,32)(H,33,34)

InChIKey

BZQBSPWRMOJQDU-UHFFFAOYSA-N

Compound name

4-[[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoic acid

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]+	555.15958	231.3
[M+Na]+	577.14152	236.7
[M-H]-	553.14502	241.9
[M+NH4]+	572.18612	236.5
[M+K]+	593.11546	235.5
[M+H-H2O]+	537.14956	221.7
[M+HCOO]-	599.15050	245.2
[M+CH3COO]-	613.16615	256.1
[M+Na-2H]-	575.12697	229.9
[M]+	554.15175	240.5
[M]-	554.15285	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.15958

231.3

[M+Na]+

577.14152

236.7

[M-H]-

553.14502

241.9

[M+NH4]+

572.18612

236.5

[M+K]+

593.11546

235.5

[M+H-H2O]+

537.14956

221.7

[M+HCOO]-

599.15050

245.2

[M+CH3COO]-

613.16615

256.1

[M+Na-2H]-

575.12697

229.9

[M]+

554.15175

240.5

[M]-

554.15285

240.5

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

Schembl2839117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe