CID 464177

Bis(tbu-sate)pmea

Structural Information

Molecular Formula
C22H36N5O6PS2
SMILES
CC(C)(C)C(=O)SCCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCCSC(=O)C(C)(C)C
InChI
InChI=1S/C22H36N5O6PS2/c1-21(2,3)19(28)35-11-9-32-34(30,33-10-12-36-20(29)22(4,5)6)15-31-8-7-27-14-26-16-17(23)24-13-25-18(16)27/h13-14H,7-12,15H2,1-6H3,(H2,23,24,25)
InChIKey
CBYAXTVXLNVCIC-UHFFFAOYSA-N
Compound name
S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

561.18445 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.19173 230.5
[M+Na]+ 584.17367 233.1
[M-H]- 560.17717 227.5
[M+NH4]+ 579.21827 233.2
[M+K]+ 600.14761 230.5
[M+H-H2O]+ 544.18171 220.4
[M+HCOO]- 606.18265 238.5
[M+CH3COO]- 620.19830 247.9
[M+Na-2H]- 582.15912 229.9
[M]+ 561.18390 242.2
[M]- 561.18500 242.2
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.