CID 9982289

Chembl53282

Structural Information

Molecular Formula
C18H28N5O8P
SMILES
CC(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCOC(=O)C(C)C
InChI
InChI=1S/C18H28N5O8P/c1-12(2)17(24)28-9-30-32(26,31-10-29-18(25)13(3)4)11-27-6-5-23-8-22-14-15(19)20-7-21-16(14)23/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,19,20,21)
InChIKey
LJHOKQLTCLKUBG-UHFFFAOYSA-N
Compound name
[2-(6-aminopurin-9-yl)ethoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.16754 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.17482 205.3
[M+Na]+ 496.15676 208.6
[M-H]- 472.16026 203.2
[M+NH4]+ 491.20136 209.8
[M+K]+ 512.13070 210.2
[M+H-H2O]+ 456.16480 193.3
[M+HCOO]- 518.16574 225.1
[M+CH3COO]- 532.18139 236.5
[M+Na-2H]- 494.14221 203.7
[M]+ 473.16699 216.6
[M]- 473.16809 216.6
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.