CID 3053697

Brn 1201187

Structural Information

Molecular Formula
C21H31N10O6P
SMILES
CCCOP(=O)(NCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)NCCN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C21H31N10O6P/c1-6-11-37-38(36,24-7-9-30-12-22-16-14(30)18(32)28(4)20(34)26(16)2)25-8-10-31-13-23-17-15(31)19(33)29(5)21(35)27(17)3/h12-13H,6-11H2,1-5H3,(H2,24,25,36)
InChIKey
YAZAHTCJPMQZLA-UHFFFAOYSA-N
Compound name
7-[2-[[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-propoxyphosphoryl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.21655 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.22383 227.8
[M+Na]+ 573.20577 238.5
[M+NH4]+ 568.25037 226.1
[M+K]+ 589.17971 240.5
[M-H]- 549.20927 225.2
[M+Na-2H]- 571.19122 227.9
[M]+ 550.21600 227.9
[M]- 550.21710 227.9
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.