PubChemLite - Gsk 598809 (C22H23F4N5OS)

Structural Information

Molecular Formula

SMILES

CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3C[C@@H]4C[C@@]4(C3)C5=C(C=C(C=C5)C(F)(F)F)F

InChI

InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3/t15-,21-/m0/s1

InChIKey

ZKRWPAYTJMRKLJ-BTYIYWSLSA-N

Compound name

5-[5-[3-[(1S,5R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

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]+	482.16322	203.7
[M+Na]+	504.14516	217.7
[M-H]-	480.14866	209.1
[M+NH4]+	499.18976	209.0
[M+K]+	520.11910	210.6
[M+H-H2O]+	464.15320	194.1
[M+HCOO]-	526.15414	212.1
[M+CH3COO]-	540.16979	212.0
[M+Na-2H]-	502.13061	197.6
[M]+	481.15539	210.6
[M]-	481.15649	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.16322

203.7

[M+Na]+

504.14516

217.7

[M-H]-

480.14866

209.1

[M+NH4]+

499.18976

209.0

[M+K]+

520.11910

210.6

[M+H-H2O]+

464.15320

194.1

[M+HCOO]-

526.15414

212.1

[M+CH3COO]-

540.16979

212.0

[M+Na-2H]-

502.13061

197.6

[M]+

481.15539

210.6

[M]-

481.15649

210.6

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

Gsk 598809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe