PubChemLite - Gsk2334470 (C25H34N8O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H](CN1C2=NC(=NC(=C2)C3=CC4=C(C=C3)C(=NN4)N)NC)C(=O)NC5CCCCC5

InChI

InChI=1S/C25H34N8O/c1-15-8-9-17(24(34)28-18-6-4-3-5-7-18)14-33(15)22-13-20(29-25(27-2)30-22)16-10-11-19-21(12-16)31-32-23(19)26/h10-13,15,17-18H,3-9,14H2,1-2H3,(H,28,34)(H3,26,31,32)(H,27,29,30)/t15-,17+/m1/s1

InChIKey

QLPHOXTXAKOFMU-WBVHZDCISA-N

Compound name

(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide

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]+	463.29283	211.0
[M+Na]+	485.27477	213.8
[M-H]-	461.27827	215.9
[M+NH4]+	480.31937	212.9
[M+K]+	501.24871	205.3
[M+H-H2O]+	445.28281	197.6
[M+HCOO]-	507.28375	221.2
[M+CH3COO]-	521.29940	215.1
[M+Na-2H]-	483.26022	209.5
[M]+	462.28500	202.0
[M]-	462.28610	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.29283

211.0

[M+Na]+

485.27477

213.8

[M-H]-

461.27827

215.9

[M+NH4]+

480.31937

212.9

[M+K]+

501.24871

205.3

[M+H-H2O]+

445.28281

197.6

[M+HCOO]-

507.28375

221.2

[M+CH3COO]-

521.29940

215.1

[M+Na-2H]-

483.26022

209.5

[M]+

462.28500

202.0

[M]-

462.28610

202.0

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

Gsk2334470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe