CID 6481074

Chembl190199

Structural Information

Molecular Formula
C21H25N5O4
SMILES
CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)OCCCCC(=O)O)OC)N)N
InChI
InChI=1S/C21H25N5O4/c1-12-14(11-24-20-18(12)19(22)25-21(23)26-20)9-13-10-15(6-7-16(13)29-2)30-8-4-3-5-17(27)28/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,27,28)(H4,22,23,24,25,26)
InChIKey
DANSKWKWCHMDDE-UHFFFAOYSA-N
Compound name
5-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

411.19064 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.19792 201.8
[M+Na]+ 434.17986 209.1
[M-H]- 410.18336 203.7
[M+NH4]+ 429.22446 207.8
[M+K]+ 450.15380 203.8
[M+H-H2O]+ 394.18790 190.7
[M+HCOO]- 456.18884 218.5
[M+CH3COO]- 470.20449 231.7
[M+Na-2H]- 432.16531 203.0
[M]+ 411.19009 205.0
[M]- 411.19119 205.0
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.