CID 3077674

1h-purine-2,6-dione, 3,7-dihydro-8-(bis(2-(benzoyloxy)ethyl)amino)-1,3,7-trimethyl-

Structural Information

Molecular Formula
C26H27N5O6
SMILES
CN1C2=C(N=C1N(CCOC(=O)C3=CC=CC=C3)CCOC(=O)C4=CC=CC=C4)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C26H27N5O6/c1-28-20-21(29(2)26(35)30(3)22(20)32)27-25(28)31(14-16-36-23(33)18-10-6-4-7-11-18)15-17-37-24(34)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
InChIKey
PEZNNKUFWFIHIK-UHFFFAOYSA-N
Compound name
2-[2-benzoyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.19614 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.20342 219.7
[M+Na]+ 528.18536 227.6
[M-H]- 504.18886 227.7
[M+NH4]+ 523.22996 223.3
[M+K]+ 544.15930 223.6
[M+H-H2O]+ 488.19340 206.9
[M+HCOO]- 550.19434 238.4
[M+CH3COO]- 564.20999 247.1
[M+Na-2H]- 526.17081 219.3
[M]+ 505.19559 229.7
[M]- 505.19669 229.7
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.