CID 490577

Chembl38332

Structural Information

Molecular Formula
C21H30N4O4
SMILES
COC1=C(C=C(C=C1)OCCCCCCCCC(=O)O)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C21H30N4O4/c1-28-18-10-9-17(29-11-7-5-3-2-4-6-8-19(26)27)13-15(18)12-16-14-24-21(23)25-20(16)22/h9-10,13-14H,2-8,11-12H2,1H3,(H,26,27)(H4,22,23,24,25)
InChIKey
GWFSIQAFBODUBN-UHFFFAOYSA-N
Compound name
9-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy]nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

402.2267 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.23398 199.3
[M+Na]+ 425.21592 203.6
[M-H]- 401.21942 200.5
[M+NH4]+ 420.26052 205.7
[M+K]+ 441.18986 198.9
[M+H-H2O]+ 385.22396 188.4
[M+HCOO]- 447.22490 217.8
[M+CH3COO]- 461.24055 228.2
[M+Na-2H]- 423.20137 198.5
[M]+ 402.22615 202.4
[M]- 402.22725 202.4
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.