CID 3074978

169563-64-8

Structural Information

Molecular Formula
C18H20N8O6
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)OCCN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C18H20N8O6/c1-21-8-19-13-11(21)16(29)26(18(31)23(13)3)7-10(27)32-6-5-25-9-20-14-12(25)15(28)24(4)17(30)22(14)2/h8-9H,5-7H2,1-4H3
InChIKey
JAEGIYJSSNGMGC-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.15057 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.15785 206.8
[M+Na]+ 467.13979 223.2
[M-H]- 443.14329 209.7
[M+NH4]+ 462.18439 211.8
[M+K]+ 483.11373 216.9
[M+H-H2O]+ 427.14783 197.3
[M+HCOO]- 489.14877 222.5
[M+CH3COO]- 503.16442 233.4
[M+Na-2H]- 465.12524 205.2
[M]+ 444.15002 220.2
[M]- 444.15112 220.2
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.