CID 472608

Tbu(iso)sate dda

Structural Information

Molecular Formula
C24H36N5O7PS2
SMILES
CC(C)(C)C(=O)OCCSP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)SCCOC(=O)C(C)(C)C
InChI
InChI=1S/C24H36N5O7PS2/c1-23(2,3)21(30)33-9-11-38-37(32,39-12-10-34-22(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/h7-8,14-17H,9-13H2,1-6H3,(H2,25,26,27)/t16-,17+/m0/s1
InChIKey
NEBIQASUPLKSSQ-DLBZAZTESA-N
Compound name
2-[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl]phosphoryl]sulfanylethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.1794 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.18668 237.9
[M+Na]+ 624.16862 240.4
[M-H]- 600.17212 239.6
[M+NH4]+ 619.21322 239.4
[M+K]+ 640.14256 240.4
[M+H-H2O]+ 584.17666 229.2
[M+HCOO]- 646.17760 246.0
[M+CH3COO]- 660.19325 253.6
[M+Na-2H]- 622.15407 236.3
[M]+ 601.17885 249.4
[M]- 601.17995 249.4
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.