CID 5276807

2,4-pyrimidinediamine, n4-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-n2-octyl-

Structural Information

Molecular Formula
C25H49N5O
SMILES
CCCCCCCCNC1=NC(=C(C(=N1)NCCCOCCCN)CCCCCC)C
InChI
InChI=1S/C25H49N5O/c1-4-6-8-10-11-13-18-28-25-29-22(3)23(16-12-9-7-5-2)24(30-25)27-19-15-21-31-20-14-17-26/h4-21,26H2,1-3H3,(H2,27,28,29,30)
InChIKey
UUMOTEYNZOJNQB-UHFFFAOYSA-N
Compound name
4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.3937 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.40098 215.8
[M+Na]+ 458.38292 216.3
[M-H]- 434.38642 213.9
[M+NH4]+ 453.42752 222.3
[M+K]+ 474.35686 210.6
[M+H-H2O]+ 418.39096 204.4
[M+HCOO]- 480.39190 235.0
[M+CH3COO]- 494.40755 244.3
[M+Na-2H]- 456.36837 214.1
[M]+ 435.39315 221.9
[M]- 435.39425 221.9
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

No patent data available for this compound.