CID 489529

Chembl264014

Structural Information

Molecular Formula
C23H34N5O6PS2
SMILES
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OCC=C=CN1C=NC2=C(N=CN=C21)N
InChI
InChI=1S/C23H34N5O6PS2/c1-22(2,3)20(29)36-13-11-33-35(31,34-12-14-37-21(30)23(4,5)6)32-10-8-7-9-28-16-27-17-18(24)25-15-26-19(17)28/h8-9,15-16H,10-14H2,1-6H3,(H2,24,25,26)
InChIKey
SJKJVYZWGOFYHQ-UHFFFAOYSA-N
Compound name
S-[2-[4-(6-aminopurin-9-yl)buta-2,3-dienoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.1688 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.17608 234.2
[M+Na]+ 594.15802 237.1
[M-H]- 570.16152 231.1
[M+NH4]+ 589.20262 236.4
[M+K]+ 610.13196 233.1
[M+H-H2O]+ 554.16606 224.1
[M+HCOO]- 616.16700 242.2
[M+CH3COO]- 630.18265 247.9
[M+Na-2H]- 592.14347 233.1
[M]+ 571.16825 244.7
[M]- 571.16935 244.7
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.