CID 135485600

Pmegpp

Structural Information

Molecular Formula
C8H14N5O11P3
SMILES
C1=NC2=C(N1CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C8H14N5O11P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-22-4-25(15,16)23-27(20,21)24-26(17,18)19/h3H,1-2,4H2,(H,15,16)(H,20,21)(H2,17,18,19)(H3,9,11,12,14)
InChIKey
WIQKIFHQKGWZBQ-UHFFFAOYSA-N
Compound name
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

73
Patents

448.99026 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.99754 189.0
[M+Na]+ 471.97948 191.8
[M-H]- 447.98298 179.6
[M+NH4]+ 467.02408 191.2
[M+K]+ 487.95342 194.2
[M+H-H2O]+ 431.98752 175.0
[M+HCOO]- 493.98846 214.0
[M+CH3COO]- 508.00411 219.0
[M+Na-2H]- 469.96493 179.5
[M]+ 448.98971 192.0
[M]- 448.99081 192.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe