PubChemLite - Schembl5460116 (C27H32FN7O)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC=CC2=C(C(=NN21)C3=CC=C(C=C3)F)C4=NC(=NC=C4)N5CCN(CC5)CCO

InChI

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

InChIKey

SBVLXTAGVHUBTM-UHFFFAOYSA-N

Compound name

2-[4-[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]piperazin-1-yl]ethanol

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	222.0
[M+Na]+	512.25445	228.3
[M-H]-	488.25795	225.0
[M+NH4]+	507.29905	222.3
[M+K]+	528.22839	217.5
[M+H-H2O]+	472.26249	206.0
[M+HCOO]-	534.26343	232.0
[M+CH3COO]-	548.27908	226.2
[M+Na-2H]-	510.23990	221.1
[M]+	489.26468	219.9
[M]-	489.26578	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.27251

222.0

[M+Na]+

512.25445

228.3

[M-H]-

488.25795

225.0

[M+NH4]+

507.29905

222.3

[M+K]+

528.22839

217.5

[M+H-H2O]+

472.26249

206.0

[M+HCOO]-

534.26343

232.0

[M+CH3COO]-

548.27908

226.2

[M+Na-2H]-

510.23990

221.1

[M]+

489.26468

219.9

[M]-

489.26578

219.9

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

Schembl5460116

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe