PubChemLite - Schembl2841511 (C26H23FN2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H23FN2O7S/c1-28-25(30)23-19-12-22(35-14-15-5-4-6-17(11-15)26(31)32)20(29(2)37(3,33)34)13-21(19)36-24(23)16-7-9-18(27)10-8-16/h4-13H,14H2,1-3H3,(H,28,30)(H,31,32)

InChIKey

PIBYJHOKSYVFJP-UHFFFAOYSA-N

Compound name

3-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]oxymethyl]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]+	527.12828	223.4
[M+Na]+	549.11022	230.2
[M-H]-	525.11372	234.4
[M+NH4]+	544.15482	229.9
[M+K]+	565.08416	228.5
[M+H-H2O]+	509.11826	213.9
[M+HCOO]-	571.11920	239.0
[M+CH3COO]-	585.13485	249.6
[M+Na-2H]-	547.09567	223.7
[M]+	526.12045	232.5
[M]-	526.12155	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.12828

223.4

[M+Na]+

549.11022

230.2

[M-H]-

525.11372

234.4

[M+NH4]+

544.15482

229.9

[M+K]+

565.08416

228.5

[M+H-H2O]+

509.11826

213.9

[M+HCOO]-

571.11920

239.0

[M+CH3COO]-

585.13485

249.6

[M+Na-2H]-

547.09567

223.7

[M]+

526.12045

232.5

[M]-

526.12155

232.5

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

Schembl2841511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe