PubChemLite - Schembl5449738 (C26H29FN6)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC=CC2=C(C(=NN21)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NC5CCCC5

InChI

InChI=1S/C26H29FN6/c1-2-3-16-28-23-10-6-9-22-24(25(32-33(22)23)18-11-13-19(27)14-12-18)21-15-17-29-26(31-21)30-20-7-4-5-8-20/h6,9-15,17,20,28H,2-5,7-8,16H2,1H3,(H,29,30,31)

InChIKey

MWWGXXSVLAIUPG-UHFFFAOYSA-N

Compound name

N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)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]+	445.25105	204.6
[M+Na]+	467.23299	211.1
[M-H]-	443.23649	212.3
[M+NH4]+	462.27759	211.9
[M+K]+	483.20693	202.0
[M+H-H2O]+	427.24103	190.8
[M+HCOO]-	489.24197	222.9
[M+CH3COO]-	503.25762	212.0
[M+Na-2H]-	465.21844	204.3
[M]+	444.24322	203.5
[M]-	444.24432	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.25105

204.6

[M+Na]+

467.23299

211.1

[M-H]-

443.23649

212.3

[M+NH4]+

462.27759

211.9

[M+K]+

483.20693

202.0

[M+H-H2O]+

427.24103

190.8

[M+HCOO]-

489.24197

222.9

[M+CH3COO]-

503.25762

212.0

[M+Na-2H]-

465.21844

204.3

[M]+

444.24322

203.5

[M]-

444.24432

203.5

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

Schembl5449738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe