PubChemLite - Sndx-5613 (C32H47FN6O4S)

Structural Information

Molecular Formula

SMILES

CCN(C(C)C)C(=O)C1=C(C=CC(=C1)F)OC2=CN=CN=C2N3CC4(C3)CCN(CC4)CC5CCC(CC5)NS(=O)(=O)CC

InChI

InChI=1S/C32H47FN6O4S/c1-5-39(23(3)4)31(40)27-17-25(33)9-12-28(27)43-29-18-34-22-35-30(29)38-20-32(21-38)13-15-37(16-14-32)19-24-7-10-26(11-8-24)36-44(41,42)6-2/h9,12,17-18,22-24,26,36H,5-8,10-11,13-16,19-21H2,1-4H3

InChIKey

FRVSRBKUQZKTOW-UHFFFAOYSA-N

Compound name

N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide

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]+	631.34364	246.5
[M+Na]+	653.32558	248.7
[M+NH4]+	648.37018	245.8
[M+K]+	669.29952	242.6
[M-H]-	629.32908	246.9
[M+Na-2H]-	651.31103	249.5
[M]+	630.33581	245.8
[M]-	630.33691	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.34364

246.5

[M+Na]+

653.32558

248.7

[M+NH4]+

648.37018

245.8

[M+K]+

669.29952

242.6

[M-H]-

629.32908

246.9

[M+Na-2H]-

651.31103

249.5

[M]+

630.33581

245.8

[M]-

630.33691

245.8

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

Sndx-5613

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe