PubChemLite - Xl228 (C22H31N9O)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NOC(=C1)CNC2=NC(=CC(=N2)N3CCN(CC3)C)NC4=NNC(=C4)C5CC5

InChI

InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28)

InChIKey

ALKJNCZNEOTEMP-UHFFFAOYSA-N

Compound name

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

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]+	438.27245	203.9
[M+Na]+	460.25439	217.1
[M+NH4]+	455.29899	208.4
[M+K]+	476.22833	216.8
[M-H]-	436.25789	216.5
[M+Na-2H]-	458.23984	213.0
[M]+	437.26462	210.2
[M]-	437.26572	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.27245

203.9

[M+Na]+

460.25439

217.1

[M+NH4]+

455.29899

208.4

[M+K]+

476.22833

216.8

[M-H]-

436.25789

216.5

[M+Na-2H]-

458.23984

213.0

[M]+

437.26462

210.2

[M]-

437.26572

210.2

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

Xl228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe