CID 5274663

Chembl179471

Structural Information

Molecular Formula
C23H38N3O9PS2
SMILES
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1C[C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O
InChI
InChI=1S/C23H38N3O9PS2/c1-22(2,3)19(28)37-11-9-32-36(31,33-10-12-38-20(29)23(4,5)6)34-14-15-13-16(27)18(35-15)26-8-7-17(24)25-21(26)30/h7-8,15-16,18,27H,9-14H2,1-6H3,(H2,24,25,30)/t15-,16+,18+/m0/s1
InChIKey
QJSSSPMWZYWGLQ-LZLYRXPVSA-N
Compound name
S-[2-[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-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

16
Patents

595.1787 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.18598 232.0
[M+Na]+ 618.16792 231.5
[M-H]- 594.17142 232.0
[M+NH4]+ 613.21252 232.3
[M+K]+ 634.14186 231.2
[M+H-H2O]+ 578.17596 222.4
[M+HCOO]- 640.17690 238.4
[M+CH3COO]- 654.19255 252.0
[M+Na-2H]- 616.15337 229.7
[M]+ 595.17815 240.8
[M]- 595.17925 240.8
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

patents stripe