PubChemLite - Chembl230298 (C27H28ClFN6)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC(=CN3C2=NC(=C3C4=NC(=NC=C4)NC5CCCC5)C6=CC=C(C=C6)F)Cl

InChI

InChI=1S/C27H28ClFN6/c28-18-15-23(31-20-5-1-2-6-20)26-34-24(17-9-11-19(29)12-10-17)25(35(26)16-18)22-13-14-30-27(33-22)32-21-7-3-4-8-21/h9-16,20-21,31H,1-8H2,(H,30,32,33)

InChIKey

MTTIDVFMRGXMBZ-UHFFFAOYSA-N

Compound name

6-chloro-N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine

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]+	491.21208	212.2
[M+Na]+	513.19402	218.7
[M-H]-	489.19752	223.1
[M+NH4]+	508.23862	219.9
[M+K]+	529.16796	209.3
[M+H-H2O]+	473.20206	198.5
[M+HCOO]-	535.20300	224.8
[M+CH3COO]-	549.21865	219.1
[M+Na-2H]-	511.17947	206.9
[M]+	490.20425	210.3
[M]-	490.20535	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.21208

212.2

[M+Na]+

513.19402

218.7

[M-H]-

489.19752

223.1

[M+NH4]+

508.23862

219.9

[M+K]+

529.16796

209.3

[M+H-H2O]+

473.20206

198.5

[M+HCOO]-

535.20300

224.8

[M+CH3COO]-

549.21865

219.1

[M+Na-2H]-

511.17947

206.9

[M]+

490.20425

210.3

[M]-

490.20535

210.3

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

Chembl230298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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