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

3
Patents

412.25867 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.26595 210.7
[M+Na]+ 435.24789 214.5
[M-H]- 411.25139 211.3
[M+NH4]+ 430.29249 210.6
[M+K]+ 451.22183 206.1
[M+H-H2O]+ 395.25593 196.0
[M+HCOO]- 457.25687 214.9
[M+CH3COO]- 471.27252 214.1
[M+Na-2H]- 433.23334 207.6
[M]+ 412.25812 202.9
[M]- 412.25922 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