PubChemLite - Chembl578363 (C26H29N7O)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=NC=CC(=N2)C3=C4C=CN=C(N4N=C3C5=CC=C(C=C5)O)NC6CCCC6

InChI

InChI=1S/C26H29N7O/c34-20-11-9-17(10-12-20)24-23(21-13-15-27-25(31-21)29-18-5-1-2-6-18)22-14-16-28-26(33(22)32-24)30-19-7-3-4-8-19/h9-16,18-19,34H,1-8H2,(H,28,30)(H,27,29,31)

InChIKey

QTATXRNMOPZPFS-UHFFFAOYSA-N

Compound name

4-[7-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-2-yl]phenol

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]+	456.25063	198.0
[M+Na]+	478.23257	202.6
[M-H]-	454.23607	208.4
[M+NH4]+	473.27717	204.1
[M+K]+	494.20651	195.0
[M+H-H2O]+	438.24061	185.6
[M+HCOO]-	500.24155	214.2
[M+CH3COO]-	514.25720	205.0
[M+Na-2H]-	476.21802	195.6
[M]+	455.24280	194.1
[M]-	455.24390	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.25063

198.0

[M+Na]+

478.23257

202.6

[M-H]-

454.23607

208.4

[M+NH4]+

473.27717

204.1

[M+K]+

494.20651

195.0

[M+H-H2O]+

438.24061

185.6

[M+HCOO]-

500.24155

214.2

[M+CH3COO]-

514.25720

205.0

[M+Na-2H]-

476.21802

195.6

[M]+

455.24280

194.1

[M]-

455.24390

194.1

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

Chembl578363

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe