CID 3068549

4,4'-(4,4'-bipyridine-1,1'-diyl)bis(2,6-diaminopyrimidine 1-oxide)

Structural Information

Molecular Formula
C18H28N10O2
SMILES
C1CN(CCC1C2CCN(CC2)C3=NC(=N)N(C(=C3)N)O)C4=NC(=N)N(C(=C4)N)O
InChI
InChI=1S/C18H28N10O2/c19-13-9-15(23-17(21)27(13)29)25-5-1-11(2-6-25)12-3-7-26(8-4-12)16-10-14(20)28(30)18(22)24-16/h9-12,21-22,29-30H,1-8,19-20H2
InChIKey
ZEIBDWYAVUWELU-UHFFFAOYSA-N
Compound name
6-[4-[1-(6-amino-1-hydroxy-2-iminopyrimidin-4-yl)piperidin-4-yl]piperidin-1-yl]-3-hydroxy-2-iminopyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.2397 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.24698 206.4
[M+Na]+ 439.22892 211.5
[M-H]- 415.23242 208.6
[M+NH4]+ 434.27352 205.6
[M+K]+ 455.20286 202.8
[M+H-H2O]+ 399.23696 193.6
[M+HCOO]- 461.23790 215.8
[M+CH3COO]- 475.25355 210.2
[M+Na-2H]- 437.21437 206.0
[M]+ 416.23915 193.8
[M]- 416.24025 193.8
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.