CID 90477827

2-(2,6-dioxo-8-phenyl-1,3-dipropylpurin-4-yl)oxyacetic acid

Structural Information

Molecular Formula
C19H22N4O5
SMILES
CCCN1C(=O)C2=NC(=NC2(N(C1=O)CCC)OCC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C19H22N4O5/c1-3-10-22-17(26)15-19(28-12-14(24)25,23(11-4-2)18(22)27)21-16(20-15)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,24,25)
InChIKey
BGOZXOUFXPJRFP-UHFFFAOYSA-N
Compound name
2-(2,6-dioxo-8-phenyl-1,3-dipropylpurin-4-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.15903 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.16631 191.9
[M+Na]+ 409.14825 202.6
[M+NH4]+ 404.19285 196.4
[M+K]+ 425.12219 198.1
[M-H]- 385.15175 190.7
[M+Na-2H]- 407.13370 195.1
[M]+ 386.15848 192.8
[M]- 386.15958 192.8
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.