CID 489528

Bis(tbusate)ara-c-mp

Structural Information

Molecular Formula
C23H38N3O10PS2
SMILES
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C23H38N3O10PS2/c1-22(2,3)19(29)38-11-9-33-37(32,34-10-12-39-20(30)23(4,5)6)35-13-14-16(27)17(28)18(36-14)26-8-7-15(24)25-21(26)31/h7-8,14,16-18,27-28H,9-13H2,1-6H3,(H2,24,25,31)/t14-,16-,17+,18-/m1/s1
InChIKey
PWAAFXOVBFKSKU-NRSFXHEJSA-N
Compound name
S-[2-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

611.17365 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.18093 233.0
[M+Na]+ 634.16287 231.9
[M-H]- 610.16637 231.8
[M+NH4]+ 629.20747 232.0
[M+K]+ 650.13681 232.0
[M+H-H2O]+ 594.17091 223.8
[M+HCOO]- 656.17185 238.0
[M+CH3COO]- 670.18750 253.8
[M+Na-2H]- 632.14832 230.9
[M]+ 611.17310 241.7
[M]- 611.17420 241.7
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