CID 5276798

Schembl13329964

Structural Information

Molecular Formula
C24H39N5O2
SMILES
CCCCCCCCNC1=NC(=CC(=N1)NCCOCCOCCN)C2=CC=CC=C2
InChI
InChI=1S/C24H39N5O2/c1-2-3-4-5-6-10-14-27-24-28-22(21-11-8-7-9-12-21)20-23(29-24)26-15-17-31-19-18-30-16-13-25/h7-9,11-12,20H,2-6,10,13-19,25H2,1H3,(H2,26,27,28,29)
InChIKey
RWXUBZGKNSNDGS-UHFFFAOYSA-N
Compound name
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-octyl-6-phenylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

429.31036 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.31764 206.1
[M+Na]+ 452.29958 207.1
[M-H]- 428.30308 207.6
[M+NH4]+ 447.34418 211.8
[M+K]+ 468.27352 201.5
[M+H-H2O]+ 412.30762 193.6
[M+HCOO]- 474.30856 227.3
[M+CH3COO]- 488.32421 237.9
[M+Na-2H]- 450.28503 208.7
[M]+ 429.30981 210.1
[M]- 429.31091 210.1
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