PubChemLite - Schembl5457474 (C24H27FN6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H27FN6O/c1-3-4-13-27-24-28-14-12-19(29-24)22-20-6-5-7-21(26-15-16-32-2)31(20)30-23(22)17-8-10-18(25)11-9-17/h5-12,14,26H,3-4,13,15-16H2,1-2H3,(H,27,28,29)

InChIKey

GMUUSVOJOHJMLL-UHFFFAOYSA-N

Compound name

3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)-N-(2-methoxyethyl)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]+	435.23030	205.6
[M+Na]+	457.21224	213.8
[M-H]-	433.21574	210.3
[M+NH4]+	452.25684	211.9
[M+K]+	473.18618	205.3
[M+H-H2O]+	417.22028	191.7
[M+HCOO]-	479.22122	225.3
[M+CH3COO]-	493.23687	213.4
[M+Na-2H]-	455.19769	209.2
[M]+	434.22247	209.3
[M]-	434.22357	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.23030

205.6

[M+Na]+

457.21224

213.8

[M-H]-

433.21574

210.3

[M+NH4]+

452.25684

211.9

[M+K]+

473.18618

205.3

[M+H-H2O]+

417.22028

191.7

[M+HCOO]-

479.22122

225.3

[M+CH3COO]-

493.23687

213.4

[M+Na-2H]-

455.19769

209.2

[M]+

434.22247

209.3

[M]-

434.22357

209.3

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

Schembl5457474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe