CID 45479353

2,4-diamino-6-ethyl-5,3'-(2-cyclohexylphenoxy)prop-1'-yloxypyrimidine

Structural Information

Molecular Formula
C23H32N4O3
SMILES
CCC1=C(C(=NC(=N1)N)N)OCCCOC2=CC=CC=C2C3CCC(CC3)C(=O)C
InChI
InChI=1S/C23H32N4O3/c1-3-19-21(22(24)27-23(25)26-19)30-14-6-13-29-20-8-5-4-7-18(20)17-11-9-16(10-12-17)15(2)28/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3,(H4,24,25,26,27)
InChIKey
GKVIGLISMFSOPU-UHFFFAOYSA-N
Compound name
1-[4-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]cyclohexyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.24744 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.25472 203.8
[M+Na]+ 435.23666 207.0
[M-H]- 411.24016 208.9
[M+NH4]+ 430.28126 210.0
[M+K]+ 451.21060 202.0
[M+H-H2O]+ 395.24470 192.0
[M+HCOO]- 457.24564 219.9
[M+CH3COO]- 471.26129 232.7
[M+Na-2H]- 433.22211 201.2
[M]+ 412.24689 201.6
[M]- 412.24799 201.6
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.