CID 5271420

Chembl284839

Structural Information

Molecular Formula
C22H24N4O4
SMILES
COC1=C(C=C(C=C1)CCCOC2=CC=CC(=C2)C(=O)O)CC3=CN=C(N=C3N)N
InChI
InChI=1S/C22H24N4O4/c1-29-19-8-7-14(10-16(19)11-17-13-25-22(24)26-20(17)23)4-3-9-30-18-6-2-5-15(12-18)21(27)28/h2,5-8,10,12-13H,3-4,9,11H2,1H3,(H,27,28)(H4,23,24,25,26)
InChIKey
RSQUIUVSFKAGNM-UHFFFAOYSA-N
Compound name
3-[3-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]propoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.17975 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18703 199.5
[M+Na]+ 431.16897 205.3
[M-H]- 407.17247 204.6
[M+NH4]+ 426.21357 205.2
[M+K]+ 447.14291 200.0
[M+H-H2O]+ 391.17701 187.8
[M+HCOO]- 453.17795 218.7
[M+CH3COO]- 467.19360 228.7
[M+Na-2H]- 429.15442 199.9
[M]+ 408.17920 200.6
[M]- 408.18030 200.6
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.