CID 5273521

2,2-dimethyl-thiopropionic acid, s-(2-{[3,4-dihydroxy-5-(6-methoxy-purin-9-yl)-4-methyl-tetrahydro-furan-2-ylmethoxy]-[2-(2,2-dimethyl-propionylsulfanyl)-ethoxy]-phosphoryloxy}-ethyl) ester

Structural Information

Molecular Formula
C26H41N4O10PS2
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3OC)COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O)O
InChI
InChI=1S/C26H41N4O10PS2/c1-24(2,3)22(32)42-11-9-37-41(35,38-10-12-43-23(33)25(4,5)6)39-13-16-18(31)26(7,34)21(40-16)30-15-29-17-19(30)27-14-28-20(17)36-8/h14-16,18,21,31,34H,9-13H2,1-8H3/t16-,18-,21-,26-/m1/s1
InChIKey
KQIHVCLXKZCFOV-ROEBLONWSA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.2002 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.20748 243.3
[M+Na]+ 687.18942 244.2
[M-H]- 663.19292 242.4
[M+NH4]+ 682.23402 243.3
[M+K]+ 703.16336 246.4
[M+H-H2O]+ 647.19746 237.4
[M+HCOO]- 709.19840 246.7
[M+CH3COO]- 723.21405 259.0
[M+Na-2H]- 685.17487 244.2
[M]+ 664.19965 257.8
[M]- 664.20075 257.8
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

No patent data available for this compound.