PubChemLite - Gsk1292263 (C23H28N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NOC(=N1)N2CCC(CC2)COC3=CN=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3

InChIKey

AYJRTVVIBJSSKN-UHFFFAOYSA-N

Compound name

5-[4-[[6-(4-methylsulfonylphenyl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

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]+	457.19042	209.0
[M+Na]+	479.17236	215.2
[M-H]-	455.17586	217.1
[M+NH4]+	474.21696	212.5
[M+K]+	495.14630	210.8
[M+H-H2O]+	439.18040	198.0
[M+HCOO]-	501.18134	217.1
[M+CH3COO]-	515.19699	216.1
[M+Na-2H]-	477.15781	206.6
[M]+	456.18259	211.7
[M]-	456.18369	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.19042

209.0

[M+Na]+

479.17236

215.2

[M-H]-

455.17586

217.1

[M+NH4]+

474.21696

212.5

[M+K]+

495.14630

210.8

[M+H-H2O]+

439.18040

198.0

[M+HCOO]-

501.18134

217.1

[M+CH3COO]-

515.19699

216.1

[M+Na-2H]-

477.15781

206.6

[M]+

456.18259

211.7

[M]-

456.18369

211.7

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

Gsk1292263

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe