CID 490576

Chembl289904

Structural Information

Molecular Formula
C20H28N4O4
SMILES
COC1=C(C=C(C=C1)OCCCCCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C20H28N4O4/c1-27-17-9-8-16(28-10-6-4-2-3-5-7-18(25)26)12-14(17)11-15-13-23-20(22)24-19(15)21/h8-9,12-13H,2-7,10-11H2,1H3,(H,25,26)(H4,21,22,23,24)
InChIKey
XSIRJSGFRAEBEG-UHFFFAOYSA-N
Compound name
8-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

388.21106 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.21834 195.1
[M+Na]+ 411.20028 199.8
[M-H]- 387.20378 196.5
[M+NH4]+ 406.24488 202.1
[M+K]+ 427.17422 195.3
[M+H-H2O]+ 371.20832 184.3
[M+HCOO]- 433.20926 213.9
[M+CH3COO]- 447.22491 225.3
[M+Na-2H]- 409.18573 194.7
[M]+ 388.21051 197.8
[M]- 388.21161 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.