CID 6481076

Chembl190486

Structural Information

Molecular Formula
C20H23N5O4
SMILES
CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)OC)OCCCC(=O)O)N)N
InChI
InChI=1S/C20H23N5O4/c1-11-13(10-23-19-17(11)18(21)24-20(22)25-19)8-12-9-14(28-2)5-6-15(12)29-7-3-4-16(26)27/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,26,27)(H4,21,22,23,24,25)
InChIKey
PBWQOXPBOBZOLO-UHFFFAOYSA-N
Compound name
4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.17502 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18230 197.6
[M+Na]+ 420.16424 205.4
[M-H]- 396.16774 199.7
[M+NH4]+ 415.20884 204.1
[M+K]+ 436.13818 200.2
[M+H-H2O]+ 380.17228 186.7
[M+HCOO]- 442.17322 214.6
[M+CH3COO]- 456.18887 228.8
[M+Na-2H]- 418.14969 199.2
[M]+ 397.17447 200.5
[M]- 397.17557 200.5
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.