PubChemLite - Schembl5449581 (C25H27N7O)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5CCCC5)C=CN=C3NC6CC6

InChI

InChI=1S/C25H27N7O/c1-33-19-10-6-16(7-11-19)23-22(20-12-14-26-24(30-20)28-17-4-2-3-5-17)21-13-15-27-25(32(21)31-23)29-18-8-9-18/h6-7,10-15,17-18H,2-5,8-9H2,1H3,(H,27,29)(H,26,28,30)

InChIKey

SJOHHDBMMDBHSN-UHFFFAOYSA-N

Compound name

3-[2-(cyclopentylamino)pyrimidin-4-yl]-N-cyclopropyl-2-(4-methoxyphenyl)pyrazolo[1,5-c]pyrimidin-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]+	442.23500	205.4
[M+Na]+	464.21694	213.9
[M-H]-	440.22044	216.0
[M+NH4]+	459.26154	207.0
[M+K]+	480.19088	204.4
[M+H-H2O]+	424.22498	193.8
[M+HCOO]-	486.22592	224.5
[M+CH3COO]-	500.24157	212.7
[M+Na-2H]-	462.20239	205.9
[M]+	441.22717	207.2
[M]-	441.22827	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.23500

205.4

[M+Na]+

464.21694

213.9

[M-H]-

440.22044

216.0

[M+NH4]+

459.26154

207.0

[M+K]+

480.19088

204.4

[M+H-H2O]+

424.22498

193.8

[M+HCOO]-

486.22592

224.5

[M+CH3COO]-

500.24157

212.7

[M+Na-2H]-

462.20239

205.9

[M]+

441.22717

207.2

[M]-

441.22827

207.2

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

Schembl5449581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe