CID 3053194

4-pyridinemethanol, 3,3'-((6-methyl-2,4-pyrimidinediyl)bis(4,1-piperazinediylmethylene))bis(5-hydroxy-6-methyl-

Structural Information

Molecular Formula
C29H36N8O4
SMILES
CC1=CC(=NC(=N1)C2(N3CCN2CC3)C4=CN=C(C(=C4CO)O)C)C5(N6CCN5CC6)C7=CN=C(C(=C7CO)O)C
InChI
InChI=1S/C29H36N8O4/c1-17-12-24(28(34-4-5-35(28)7-6-34)22-13-30-18(2)25(40)20(22)15-38)33-27(32-17)29(36-8-9-37(29)11-10-36)23-14-31-19(3)26(41)21(23)16-39/h12-14,38-41H,4-11,15-16H2,1-3H3
InChIKey
GLWHBABQLFPFET-UHFFFAOYSA-N
Compound name
5-[7-[2-[7-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]-1,4-diazabicyclo[2.2.1]heptan-7-yl]-6-methylpyrimidin-4-yl]-1,4-diazabicyclo[2.2.1]heptan-7-yl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.28595 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29323 225.7
[M+Na]+ 583.27517 233.1
[M-H]- 559.27867 229.9
[M+NH4]+ 578.31977 231.2
[M+K]+ 599.24911 226.6
[M+H-H2O]+ 543.28321 216.2
[M+HCOO]- 605.28415 227.6
[M+CH3COO]- 619.29980 229.7
[M+Na-2H]- 581.26062 215.6
[M]+ 560.28540 227.0
[M]- 560.28650 227.0
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

No patent data available for this compound.