PubChemLite - Schembl5454737 (C29H34FN7O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC=CC3=C(C(=NN32)C4=CC=C(C=C4)F)C5=NC(=NC=C5)NCCCN6CCOCC6

InChI

InChI=1S/C29H34FN7O/c30-22-11-9-21(10-12-22)28-27(25-7-3-8-26(37(25)35-28)33-23-5-1-2-6-23)24-13-15-32-29(34-24)31-14-4-16-36-17-19-38-20-18-36/h3,7-13,15,23,33H,1-2,4-6,14,16-20H2,(H,31,32,34)

InChIKey

OQUNIDPVPXXPKP-UHFFFAOYSA-N

Compound name

N-cyclopentyl-2-(4-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]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]+	516.28818	217.8
[M+Na]+	538.27012	221.1
[M-H]-	514.27362	226.5
[M+NH4]+	533.31472	218.4
[M+K]+	554.24406	212.9
[M+H-H2O]+	498.27816	202.2
[M+HCOO]-	560.27910	229.7
[M+CH3COO]-	574.29475	222.4
[M+Na-2H]-	536.25557	215.2
[M]+	515.28035	213.2
[M]-	515.28145	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.28818

217.8

[M+Na]+

538.27012

221.1

[M-H]-

514.27362

226.5

[M+NH4]+

533.31472

218.4

[M+K]+

554.24406

212.9

[M+H-H2O]+

498.27816

202.2

[M+HCOO]-

560.27910

229.7

[M+CH3COO]-

574.29475

222.4

[M+Na-2H]-

536.25557

215.2

[M]+

515.28035

213.2

[M]-

515.28145

213.2

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

Schembl5454737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe