CID 5276806

Schembl13329978

Structural Information

Molecular Formula
C22H34N4O2
SMILES
CCCCCCCCNC1=NC(=CC(=N1)NCCOCCO)C2=CC=CC=C2
InChI
InChI=1S/C22H34N4O2/c1-2-3-4-5-6-10-13-24-22-25-20(19-11-8-7-9-12-19)18-21(26-22)23-14-16-28-17-15-27/h7-9,11-12,18,27H,2-6,10,13-17H2,1H3,(H2,23,24,25,26)
InChIKey
IXHNNGLDWSWERX-UHFFFAOYSA-N
Compound name
2-[2-[[2-(octylamino)-6-phenylpyrimidin-4-yl]amino]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

386.2682 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.27548 196.1
[M+Na]+ 409.25742 198.5
[M-H]- 385.26092 197.1
[M+NH4]+ 404.30202 203.4
[M+K]+ 425.23136 192.6
[M+H-H2O]+ 369.26546 184.6
[M+HCOO]- 431.26640 216.0
[M+CH3COO]- 445.28205 225.0
[M+Na-2H]- 407.24287 199.4
[M]+ 386.26765 199.2
[M]- 386.26875 199.2
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