PubChemLite - N-cyclobutyl-4-[2-(cyclobutylamino)pyrimidin-4-yl]-2-(4-phenylphenyl)pyrazolo[1,5-a]pyridin-7-amine (C31H30N6)

Structural Information

Molecular Formula

SMILES

C1CC(C1)NC2=CC=C(C3=CC(=NN23)C4=CC=C(C=C4)C5=CC=CC=C5)C6=NC(=NC=C6)NC7CCC7

InChI

InChI=1S/C31H30N6/c1-2-6-21(7-3-1)22-12-14-23(15-13-22)28-20-29-26(16-17-30(37(29)36-28)33-24-8-4-9-24)27-18-19-32-31(35-27)34-25-10-5-11-25/h1-3,6-7,12-20,24-25,33H,4-5,8-11H2,(H,32,34,35)

InChIKey

KWIHFRBSTKUILA-UHFFFAOYSA-N

Compound name

N-cyclobutyl-4-[2-(cyclobutylamino)pyrimidin-4-yl]-2-(4-phenylphenyl)pyrazolo[1,5-a]pyridin-7-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]+	487.26048	205.3
[M+Na]+	509.24242	208.4
[M-H]-	485.24592	216.1
[M+NH4]+	504.28702	196.9
[M+K]+	525.21636	205.9
[M+H-H2O]+	469.25046	180.5
[M+HCOO]-	531.25140	219.3
[M+CH3COO]-	545.26705	210.0
[M+Na-2H]-	507.22787	206.3
[M]+	486.25265	217.6
[M]-	486.25375	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.26048

205.3

[M+Na]+

509.24242

208.4

[M-H]-

485.24592

216.1

[M+NH4]+

504.28702

196.9

[M+K]+

525.21636

205.9

[M+H-H2O]+

469.25046

180.5

[M+HCOO]-

531.25140

219.3

[M+CH3COO]-

545.26705

210.0

[M+Na-2H]-

507.22787

206.3

[M]+

486.25265

217.6

[M]-

486.25375

217.6

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

N-cyclobutyl-4-[2-(cyclobutylamino)pyrimidin-4-yl]-2-(4-phenylphenyl)pyrazolo[1,5-a]pyridin-7-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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