PubChemLite - Gsk-2485852 (C27H25BF2N2O6S)

Structural Information

Molecular Formula

SMILES

B(C1=C(C=C(C=C1)CN(C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)C5CC5)S(=O)(=O)C)F)(O)O

InChI

InChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-20-12-19(16-4-5-16)23(13-24(20)38-26(25)17-6-8-18(29)9-7-17)32(39(2,36)37)14-15-3-10-21(28(34)35)22(30)11-15/h3,6-13,16,34-35H,4-5,14H2,1-2H3,(H,31,33)

InChIKey

GDSKPIAEYNJODX-UHFFFAOYSA-N

Compound name

[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-fluorophenyl]boronic 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]+	555.15668	229.9
[M+Na]+	577.13862	240.3
[M+NH4]+	572.18322	233.7
[M+K]+	593.11256	237.3
[M-H]-	553.14212	240.1
[M+Na-2H]-	575.12407	236.2
[M]+	554.14885	235.5
[M]-	554.14995	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.15668

229.9

[M+Na]+

577.13862

240.3

[M+NH4]+

572.18322

233.7

[M+K]+

593.11256

237.3

[M-H]-

553.14212

240.1

[M+Na-2H]-

575.12407

236.2

[M]+

554.14885

235.5

[M]-

554.14995

235.5

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

Gsk-2485852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe