PubChemLite - Schembl5412556 (C27H30N6O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)N4CCOCC4)C5=NC(=NC=C5)NC6CCCC6

InChI

InChI=1S/C27H30N6O/c1-19-8-10-20(11-9-19)24-25(22-12-13-28-27(30-22)29-21-5-2-3-6-21)33-14-4-7-23(26(33)31-24)32-15-17-34-18-16-32/h4,7-14,21H,2-3,5-6,15-18H2,1H3,(H,28,29,30)

InChIKey

BHTDWFAZQHBMRT-UHFFFAOYSA-N

Compound name

N-cyclopentyl-4-[2-(4-methylphenyl)-8-morpholin-4-ylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-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]+	455.25538	208.0
[M+Na]+	477.23732	213.2
[M-H]-	453.24082	218.3
[M+NH4]+	472.28192	211.4
[M+K]+	493.21126	205.6
[M+H-H2O]+	437.24536	193.7
[M+HCOO]-	499.24630	220.4
[M+CH3COO]-	513.26195	214.3
[M+Na-2H]-	475.22277	205.2
[M]+	454.24755	204.0
[M]-	454.24865	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.25538

208.0

[M+Na]+

477.23732

213.2

[M-H]-

453.24082

218.3

[M+NH4]+

472.28192

211.4

[M+K]+

493.21126

205.6

[M+H-H2O]+

437.24536

193.7

[M+HCOO]-

499.24630

220.4

[M+CH3COO]-

513.26195

214.3

[M+Na-2H]-

475.22277

205.2

[M]+

454.24755

204.0

[M]-

454.24865

204.0

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

Schembl5412556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe