CID 3053195

4-pyridinemethanol, 3-hydroxy-2-methyl-5-((4-(6-methyl-2-(1-piperidinyl)-4-pyrimidinyl)-1-piperazinyl)methyl)-

Structural Information

Molecular Formula
C22H32N6O2
SMILES
CC1=CC(=NC(=N1)N2CCCCC2)N3CCN(CC3)CC4=CN=C(C(=C4CO)O)C
InChI
InChI=1S/C22H32N6O2/c1-16-12-20(25-22(24-16)28-6-4-3-5-7-28)27-10-8-26(9-11-27)14-18-13-23-17(2)21(30)19(18)15-29/h12-13,29-30H,3-11,14-15H2,1-2H3
InChIKey
BQXBSBWRGDRWTA-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-2-methyl-5-[[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

412.25867 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.265946 210.7
[M+Na]+ 435.247888 214.5
[M-H]- 411.251394 211.3
[M+NH4]+ 430.292493 210.6
[M+K]+ 451.221828 206.1
[M+H-H2O]+ 395.255930 196.0
[M+HCOO]- 457.256871 214.9
[M+CH3COO]- 471.272521 214.1
[M+Na-2H]- 433.233336 207.6
[M]+ 412.25812142 202.9
[M]- 412.25921858 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe