CID 501253

[4-[1-[2-(6-aminopurin-9-yl)ethoxymethyl-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methoxy-3-oxo-propoxy]phosphoryl]oxy-3-methoxy-3-oxo-propyl]phenyl] 2,2-dimethylpropanoate

Structural Information

Molecular Formula
C38H48N5O12P
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)C(CC(=O)OC)OP(=O)(COCCN2C=NC3=C(N=CN=C32)N)OC(CC(=O)OC)C4=CC=C(C=C4)OC(=O)C(C)(C)C
InChI
InChI=1S/C38H48N5O12P/c1-37(2,3)35(46)52-26-13-9-24(10-14-26)28(19-30(44)49-7)54-56(48,23-51-18-17-43-22-42-32-33(39)40-21-41-34(32)43)55-29(20-31(45)50-8)25-11-15-27(16-12-25)53-36(47)38(4,5)6/h9-16,21-22,28-29H,17-20,23H2,1-8H3,(H2,39,40,41)
InChIKey
GBWSQUPACXXXLU-UHFFFAOYSA-N
Compound name
[4-[1-[2-(6-aminopurin-9-yl)ethoxymethyl-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methoxy-3-oxopropoxy]phosphoryl]oxy-3-methoxy-3-oxopropyl]phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

797.3037 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.31098 250.5
[M+Na]+ 820.29292 258.0
[M-H]- 796.29642 250.4
[M+NH4]+ 815.33752 252.7
[M+K]+ 836.26686 240.1
[M+H-H2O]+ 780.30096 229.1
[M+HCOO]- 842.30190 254.2
[M+CH3COO]- 856.31755 292.9
[M+Na-2H]- 818.27837 257.3
[M]+ 797.30315 271.8
[M]- 797.30425 271.8
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