PubChemLite - Schembl5464011 (C27H32FN7O)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC=CC2=C(C(=NN21)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NCCN5CCOCC5

InChI

InChI=1S/C27H32FN7O/c1-2-3-12-29-24-6-4-5-23-25(26(33-35(23)24)20-7-9-21(28)10-8-20)22-11-13-30-27(32-22)31-14-15-34-16-18-36-19-17-34/h4-11,13,29H,2-3,12,14-19H2,1H3,(H,30,31,32)

InChIKey

RYNVQBIIRPBVGV-UHFFFAOYSA-N

Compound name

N-butyl-2-(4-fluorophenyl)-3-[2-(2-morpholin-4-ylethylamino)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]+	490.27251	219.6
[M+Na]+	512.25445	224.8
[M-H]-	488.25795	225.2
[M+NH4]+	507.29905	220.0
[M+K]+	528.22839	216.2
[M+H-H2O]+	472.26249	203.5
[M+HCOO]-	534.26343	232.6
[M+CH3COO]-	548.27908	224.5
[M+Na-2H]-	510.23990	220.8
[M]+	489.26468	218.3
[M]-	489.26578	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.27251

219.6

[M+Na]+

512.25445

224.8

[M-H]-

488.25795

225.2

[M+NH4]+

507.29905

220.0

[M+K]+

528.22839

216.2

[M+H-H2O]+

472.26249

203.5

[M+HCOO]-

534.26343

232.6

[M+CH3COO]-

548.27908

224.5

[M+Na-2H]-

510.23990

220.8

[M]+

489.26468

218.3

[M]-

489.26578

218.3

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

Schembl5464011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe