CID 135404759

Pmegee

Structural Information

Molecular Formula
C12H20N5O5P
SMILES
CCOP(=O)(COCCN1C=NC2=C1N=C(NC2=O)N)OCC
InChI
InChI=1S/C12H20N5O5P/c1-3-21-23(19,22-4-2)8-20-6-5-17-7-14-9-10(17)15-12(13)16-11(9)18/h7H,3-6,8H2,1-2H3,(H3,13,15,16,18)
InChIKey
SPSDEXPWUORORO-UHFFFAOYSA-N
Compound name
2-amino-9-[2-(diethoxyphosphorylmethoxy)ethyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

345.1202 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12748 178.0
[M+Na]+ 368.10942 186.2
[M-H]- 344.11292 175.1
[M+NH4]+ 363.15402 188.0
[M+K]+ 384.08336 183.8
[M+H-H2O]+ 328.11746 166.7
[M+HCOO]- 390.11840 201.4
[M+CH3COO]- 404.13405 210.5
[M+Na-2H]- 366.09487 180.5
[M]+ 345.11965 184.9
[M]- 345.12075 184.9
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

patents stripe