PubChemLite - Chembl231258 (C28H32N6)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)NC4CCCC4)C5=NC(=NC=C5)NC6CCCC6

InChI

InChI=1S/C28H32N6/c1-19-12-14-20(15-13-19)25-26(23-16-17-29-28(32-23)31-22-9-4-5-10-22)34-18-6-11-24(27(34)33-25)30-21-7-2-3-8-21/h6,11-18,21-22,30H,2-5,7-10H2,1H3,(H,29,31,32)

InChIKey

UTSMIQYHCSZTSP-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methylphenyl)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]+	453.27614	202.5
[M+Na]+	475.25808	207.0
[M-H]-	451.26158	214.7
[M+NH4]+	470.30268	210.7
[M+K]+	491.23202	199.0
[M+H-H2O]+	435.26612	189.9
[M+HCOO]-	497.26706	220.5
[M+CH3COO]-	511.28271	210.0
[M+Na-2H]-	473.24353	198.9
[M]+	452.26831	198.9
[M]-	452.26941	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.27614

202.5

[M+Na]+

475.25808

207.0

[M-H]-

451.26158

214.7

[M+NH4]+

470.30268

210.7

[M+K]+

491.23202

199.0

[M+H-H2O]+

435.26612

189.9

[M+HCOO]-

497.26706

220.5

[M+CH3COO]-

511.28271

210.0

[M+Na-2H]-

473.24353

198.9

[M]+

452.26831

198.9

[M]-

452.26941

198.9

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

Chembl231258

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe