CID 477291

Bis(tbusate)ddamp

Structural Information

Molecular Formula
C24H38N5O7PS2
SMILES
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1CC[C@@H](O1)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C24H38N5O7PS2/c1-23(2,3)21(30)38-11-9-33-37(32,34-10-12-39-22(31)24(4,5)6)35-13-16-7-8-17(36-16)29-15-28-18-19(25)26-14-27-20(18)29/h14-17H,7-13H2,1-6H3,(H2,25,26,27)/t16-,17+/m0/s1
InChIKey
LXYNKMTUKHOPPK-DLBZAZTESA-N
Compound name
S-[2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

603.195 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.20228 237.5
[M+Na]+ 626.18422 239.1
[M-H]- 602.18772 238.7
[M+NH4]+ 621.22882 238.9
[M+K]+ 642.15816 239.3
[M+H-H2O]+ 586.19226 229.0
[M+HCOO]- 648.19320 244.3
[M+CH3COO]- 662.20885 254.0
[M+Na-2H]- 624.16967 235.5
[M]+ 603.19445 247.9
[M]- 603.19555 247.9
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.