PubChemLite - Ds-7423 (C22H27F3N10O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C)C2=NC3=C(N2CC(F)(F)F)N=C(N=C3N4CCOCC4)C5=CN=C(N=C5)N

InChI

InChI=1S/C22H27F3N10O2/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28)/t13-/m1/s1

InChIKey

SOJJMSYMCLIQCZ-CYBMUJFWSA-N

Compound name

1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone

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]+	521.23433	232.6
[M+Na]+	543.21627	240.2
[M-H]-	519.21977	231.8
[M+NH4]+	538.26087	227.0
[M+K]+	559.19021	231.2
[M+H-H2O]+	503.22431	215.7
[M+HCOO]-	565.22525	231.7
[M+CH3COO]-	579.24090	234.4
[M+Na-2H]-	541.20172	228.0
[M]+	520.22650	226.0
[M]-	520.22760	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.23433

232.6

[M+Na]+

543.21627

240.2

[M-H]-

519.21977

231.8

[M+NH4]+

538.26087

227.0

[M+K]+

559.19021

231.2

[M+H-H2O]+

503.22431

215.7

[M+HCOO]-

565.22525

231.7

[M+CH3COO]-

579.24090

234.4

[M+Na-2H]-

541.20172

228.0

[M]+

520.22650

226.0

[M]-

520.22760

226.0

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

Ds-7423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe