PubChemLite - Schembl5452938 (C27H26FN7)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC=CC2=C(C(=NN21)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NCC5=CC=CC=N5

InChI

InChI=1S/C27H26FN7/c1-2-3-15-30-24-9-6-8-23-25(26(34-35(23)24)19-10-12-20(28)13-11-19)22-14-17-31-27(33-22)32-18-21-7-4-5-16-29-21/h4-14,16-17,30H,2-3,15,18H2,1H3,(H,31,32,33)

InChIKey

HWWJRISFZBFHPZ-UHFFFAOYSA-N

Compound name

N-butyl-2-(4-fluorophenyl)-3-[2-(pyridin-2-ylmethylamino)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]+	468.23064	213.1
[M+Na]+	490.21258	221.3
[M-H]-	466.21608	219.4
[M+NH4]+	485.25718	216.0
[M+K]+	506.18652	210.3
[M+H-H2O]+	450.22062	197.5
[M+HCOO]-	512.22156	231.0
[M+CH3COO]-	526.23721	219.7
[M+Na-2H]-	488.19803	217.5
[M]+	467.22281	214.2
[M]-	467.22391	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.23064

213.1

[M+Na]+

490.21258

221.3

[M-H]-

466.21608

219.4

[M+NH4]+

485.25718

216.0

[M+K]+

506.18652

210.3

[M+H-H2O]+

450.22062

197.5

[M+HCOO]-

512.22156

231.0

[M+CH3COO]-

526.23721

219.7

[M+Na-2H]-

488.19803

217.5

[M]+

467.22281

214.2

[M]-

467.22391

214.2

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

Schembl5452938

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe