CID 3053688

Brn 1175090

Structural Information

Molecular Formula
C13H20N5O5P
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)P3(=O)OCCCO3
InChI
InChI=1S/C13H20N5O5P/c1-15(24(21)22-7-4-8-23-24)5-6-18-9-14-11-10(18)12(19)17(3)13(20)16(11)2/h9H,4-8H2,1-3H3
InChIKey
NGGXOGWVQCYMNN-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[methyl-(2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)amino]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.1202 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12748 178.5
[M+Na]+ 380.10942 188.4
[M-H]- 356.11292 183.2
[M+NH4]+ 375.15402 188.8
[M+K]+ 396.08336 188.9
[M+H-H2O]+ 340.11746 166.5
[M+HCOO]- 402.11840 201.1
[M+CH3COO]- 416.13405 218.2
[M+Na-2H]- 378.09487 179.6
[M]+ 357.11965 185.1
[M]- 357.12075 185.1
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.