CID 6481090

Chembl190935

Structural Information

Molecular Formula
C22H27N5O4
SMILES
CCOC(=O)CCCOC1=C(C=C(C=C1)OC)CC2=CN=C3C(=C2C)C(=NC(=N3)N)N
InChI
InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-17-8-7-16(29-3)11-14(17)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
InChIKey
YDVFDQCYFMIIKR-UHFFFAOYSA-N
Compound name
ethyl 4-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.2063 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21358 206.7
[M+Na]+ 448.19552 214.0
[M-H]- 424.19902 209.8
[M+NH4]+ 443.24012 212.8
[M+K]+ 464.16946 209.2
[M+H-H2O]+ 408.20356 195.0
[M+HCOO]- 470.20450 224.5
[M+CH3COO]- 484.22015 236.0
[M+Na-2H]- 446.18097 207.7
[M]+ 425.20575 211.9
[M]- 425.20685 211.9
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.