CID 5276797

Schembl13329963

Structural Information

Molecular Formula
C25H49N5O2
SMILES
CCCCCCCCNC1=NC(=C(C(=N1)NCCOCCOCCN)CCCCCC)C
InChI
InChI=1S/C25H49N5O2/c1-4-6-8-10-11-13-16-28-25-29-22(3)23(14-12-9-7-5-2)24(30-25)27-17-19-32-21-20-31-18-15-26/h4-21,26H2,1-3H3,(H2,27,28,29,30)
InChIKey
DVSDIKRLPIOIPH-UHFFFAOYSA-N
Compound name
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

451.3886 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.39588 218.0
[M+Na]+ 474.37782 218.2
[M-H]- 450.38132 216.0
[M+NH4]+ 469.42242 223.6
[M+K]+ 490.35176 213.2
[M+H-H2O]+ 434.38586 206.3
[M+HCOO]- 496.38680 237.3
[M+CH3COO]- 510.40245 246.3
[M+Na-2H]- 472.36327 216.4
[M]+ 451.38805 225.3
[M]- 451.38915 225.3
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