CID 9828742

[({(1s,2s)-1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropoxy}methyl)[(2,2-dimethylpropanoyloxy)methoxy]carbonyloxy]methyl 2,2-dimethylpropanoate

Structural Information

Molecular Formula
C23H36N5O8P
SMILES
C[C@H]1C[C@]1(CN2C=NC3=CN=C(N=C32)N)OCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C23H36N5O8P/c1-15-8-23(15,10-28-11-26-16-9-25-20(24)27-17(16)28)34-14-37(31,35-12-32-18(29)21(2,3)4)36-13-33-19(30)22(5,6)7/h9,11,15H,8,10,12-14H2,1-7H3,(H2,24,25,27)/t15-,23+/m0/s1
InChIKey
NKLGCQQNQKVRIZ-NPMXOYFQSA-N
Compound name
[[(1S,2S)-1-[(2-aminopurin-9-yl)methyl]-2-methylcyclopropyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.23016 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.23744 237.3
[M+Na]+ 564.21938 242.7
[M-H]- 540.22288 238.8
[M+NH4]+ 559.26398 237.3
[M+K]+ 580.19332 241.1
[M+H-H2O]+ 524.22742 228.6
[M+HCOO]- 586.22836 253.4
[M+CH3COO]- 600.24401 248.4
[M+Na-2H]- 562.20483 239.0
[M]+ 541.22961 251.4
[M]- 541.23071 251.4
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.