CID 3052903

Brn 1200884

Structural Information

Molecular Formula
C20H27N8O8P
SMILES
CCOP(=O)(OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OCCN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C20H27N8O8P/c1-6-34-37(33,35-9-7-27-11-21-15-13(27)17(29)25(4)19(31)23(15)2)36-10-8-28-12-22-16-14(28)18(30)26(5)20(32)24(16)3/h11-12H,6-10H2,1-5H3
InChIKey
CQDRRXOHVXUBJS-UHFFFAOYSA-N
Compound name
bis[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl] ethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.16895 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.17623 226.3
[M+Na]+ 561.15817 238.6
[M-H]- 537.16167 227.7
[M+NH4]+ 556.20277 227.3
[M+K]+ 577.13211 235.2
[M+H-H2O]+ 521.16621 214.2
[M+HCOO]- 583.16715 244.7
[M+CH3COO]- 597.18280 249.4
[M+Na-2H]- 559.14362 223.3
[M]+ 538.16840 241.8
[M]- 538.16950 241.8
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.