PubChemLite - Chembl231558 (C28H31FN6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN2C1=NC(=C2C3=NC(=NC=C3)NC4CCCC4)C5=CC=C(C=C5)F)NC6CCCC6

InChI

InChI=1S/C28H31FN6/c1-18-16-23(31-21-6-2-3-7-21)17-35-26(25(34-27(18)35)19-10-12-20(29)13-11-19)24-14-15-30-28(33-24)32-22-8-4-5-9-22/h10-17,21-22,31H,2-9H2,1H3,(H,30,32,33)

InChIKey

AXMSBOPRFGDYRI-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyridin-6-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]+	471.26671	206.8
[M+Na]+	493.24865	212.2
[M-H]-	469.25215	218.1
[M+NH4]+	488.29325	214.5
[M+K]+	509.22259	203.6
[M+H-H2O]+	453.25669	193.6
[M+HCOO]-	515.25763	223.8
[M+CH3COO]-	529.27328	214.0
[M+Na-2H]-	491.23410	201.8
[M]+	470.25888	202.9
[M]-	470.25998	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.26671

206.8

[M+Na]+

493.24865

212.2

[M-H]-

469.25215

218.1

[M+NH4]+

488.29325

214.5

[M+K]+

509.22259

203.6

[M+H-H2O]+

453.25669

193.6

[M+HCOO]-

515.25763

223.8

[M+CH3COO]-

529.27328

214.0

[M+Na-2H]-

491.23410

201.8

[M]+

470.25888

202.9

[M]-

470.25998

202.9

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

Chembl231558

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe