PubChemLite - Sovilnesib (C26H34F2N6O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)N2CCC(CC2)(F)F)NC(=O)C3=C(C=C(C=C3)NS(=O)(=O)CCO)N4CCC5(CC5)CC4

InChI

InChI=1S/C26H34F2N6O4S/c1-18-16-22(31-24(29-18)34-12-8-26(27,28)9-13-34)30-23(36)20-3-2-19(32-39(37,38)15-14-35)17-21(20)33-10-6-25(4-5-25)7-11-33/h2-3,16-17,32,35H,4-15H2,1H3,(H,29,30,31,36)

InChIKey

KBDGEJDIHZDPHN-UHFFFAOYSA-N

Compound name

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

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]+	565.24031	227.0
[M+Na]+	587.22225	231.0
[M-H]-	563.22575	230.2
[M+NH4]+	582.26685	223.9
[M+K]+	603.19619	224.7
[M+H-H2O]+	547.23029	215.8
[M+HCOO]-	609.23123	229.1
[M+CH3COO]-	623.24688	250.5
[M+Na-2H]-	585.20770	227.9
[M]+	564.23248	223.5
[M]-	564.23358	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.24031

227.0

[M+Na]+

587.22225

231.0

[M-H]-

563.22575

230.2

[M+NH4]+

582.26685

223.9

[M+K]+

603.19619

224.7

[M+H-H2O]+

547.23029

215.8

[M+HCOO]-

609.23123

229.1

[M+CH3COO]-

623.24688

250.5

[M+Na-2H]-

585.20770

227.9

[M]+

564.23248

223.5

[M]-

564.23358

223.5

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

Sovilnesib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe