PubChemLite - Schembl5461778 (C26H30FN7)

Structural Information

Molecular Formula

SMILES

CCCCNC1=NC=CC(=N1)C2=C3C=CC=C(N3N=C2C4=CC=C(C=C4)F)N5CCN(CC5)C

InChI

InChI=1S/C26H30FN7/c1-3-4-13-28-26-29-14-12-21(30-26)24-22-6-5-7-23(33-17-15-32(2)16-18-33)34(22)31-25(24)19-8-10-20(27)11-9-19/h5-12,14H,3-4,13,15-18H2,1-2H3,(H,28,29,30)

InChIKey

TZRRNEDYZWOVNI-UHFFFAOYSA-N

Compound name

N-butyl-4-[2-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-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]+	460.26195	217.0
[M+Na]+	482.24389	224.5
[M-H]-	458.24739	221.2
[M+NH4]+	477.28849	219.2
[M+K]+	498.21783	213.7
[M+H-H2O]+	442.25193	200.8
[M+HCOO]-	504.25287	228.5
[M+CH3COO]-	518.26852	222.3
[M+Na-2H]-	480.22934	216.5
[M]+	459.25412	214.9
[M]-	459.25522	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.26195

217.0

[M+Na]+

482.24389

224.5

[M-H]-

458.24739

221.2

[M+NH4]+

477.28849

219.2

[M+K]+

498.21783

213.7

[M+H-H2O]+

442.25193

200.8

[M+HCOO]-

504.25287

228.5

[M+CH3COO]-

518.26852

222.3

[M+Na-2H]-

480.22934

216.5

[M]+

459.25412

214.9

[M]-

459.25522

214.9

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

Schembl5461778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe