PubChemLite - Schembl5469234 (C27H29FN8)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC=CC2=C(C(=NN21)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NCCCN5C=CN=C5

InChI

InChI=1S/C27H29FN8/c1-2-3-13-30-24-7-4-6-23-25(26(34-36(23)24)20-8-10-21(28)11-9-20)22-12-15-32-27(33-22)31-14-5-17-35-18-16-29-19-35/h4,6-12,15-16,18-19,30H,2-3,5,13-14,17H2,1H3,(H,31,32,33)

InChIKey

MFRRZLPOMUHMLV-UHFFFAOYSA-N

Compound name

N-butyl-2-(4-fluorophenyl)-3-[2-(3-imidazol-1-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]+	485.25718	213.6
[M+Na]+	507.23912	221.4
[M-H]-	483.24262	219.5
[M+NH4]+	502.28372	216.6
[M+K]+	523.21306	211.1
[M+H-H2O]+	467.24716	198.5
[M+HCOO]-	529.24810	231.3
[M+CH3COO]-	543.26375	220.0
[M+Na-2H]-	505.22457	214.9
[M]+	484.24935	216.3
[M]-	484.25045	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.25718

213.6

[M+Na]+

507.23912

221.4

[M-H]-

483.24262

219.5

[M+NH4]+

502.28372

216.6

[M+K]+

523.21306

211.1

[M+H-H2O]+

467.24716

198.5

[M+HCOO]-

529.24810

231.3

[M+CH3COO]-

543.26375

220.0

[M+Na-2H]-

505.22457

214.9

[M]+

484.24935

216.3

[M]-

484.25045

216.3

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

Schembl5469234

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe