PubChemLite - 3-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenol (C27H30N6O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC=C(C3=CC(=NN23)C4=CC(=CC=C4)O)C5=NC(=NC=C5)NC6CCCC6

InChI

InChI=1S/C27H30N6O/c34-21-11-5-6-18(16-21)24-17-25-22(12-13-26(33(25)32-24)29-19-7-1-2-8-19)23-14-15-28-27(31-23)30-20-9-3-4-10-20/h5-6,11-17,19-20,29,34H,1-4,7-10H2,(H,28,30,31)

InChIKey

MZLGXXIXJZDSNF-UHFFFAOYSA-N

Compound name

3-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenol

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	199.0
[M+Na]+	477.23732	203.2
[M-H]-	453.24082	210.4
[M+NH4]+	472.28192	206.4
[M+K]+	493.21126	195.6
[M+H-H2O]+	437.24536	187.1
[M+HCOO]-	499.24630	216.2
[M+CH3COO]-	513.26195	206.3
[M+Na-2H]-	475.22277	196.2
[M]+	454.24755	194.9
[M]-	454.24865	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.25538

199.0

[M+Na]+

477.23732

203.2

[M-H]-

453.24082

210.4

[M+NH4]+

472.28192

206.4

[M+K]+

493.21126

195.6

[M+H-H2O]+

437.24536

187.1

[M+HCOO]-

499.24630

216.2

[M+CH3COO]-

513.26195

206.3

[M+Na-2H]-

475.22277

196.2

[M]+

454.24755

194.9

[M]-

454.24865

194.9

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

3-[7-(cyclopentylamino)-4-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe