PubChemLite - Schembl5464066 (C24H27FN6O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H27FN6O/c1-2-3-13-26-21-7-4-6-20-22(19-12-15-28-24(29-19)27-14-5-16-32)23(30-31(20)21)17-8-10-18(25)11-9-17/h4,6-12,15,26,32H,2-3,5,13-14,16H2,1H3,(H,27,28,29)

InChIKey

AGHBQALSJZKTMH-UHFFFAOYSA-N

Compound name

3-[[4-[7-(butylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]propan-1-ol

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	204.7
[M+Na]+	457.21224	212.5
[M-H]-	433.21574	208.1
[M+NH4]+	452.25684	210.4
[M+K]+	473.18618	203.3
[M+H-H2O]+	417.22028	191.3
[M+HCOO]-	479.22122	223.0
[M+CH3COO]-	493.23687	211.9
[M+Na-2H]-	455.19769	208.1
[M]+	434.22247	206.7
[M]-	434.22357	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.23030

204.7

[M+Na]+

457.21224

212.5

[M-H]-

433.21574

208.1

[M+NH4]+

452.25684

210.4

[M+K]+

473.18618

203.3

[M+H-H2O]+

417.22028

191.3

[M+HCOO]-

479.22122

223.0

[M+CH3COO]-

493.23687

211.9

[M+Na-2H]-

455.19769

208.1

[M]+

434.22247

206.7

[M]-

434.22357

206.7

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

Schembl5464066

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe