CID 464176

Bis(ipr-sate)pmea

Structural Information

Molecular Formula
C20H32N5O6PS2
SMILES
CC(C)C(=O)SCCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCCSC(=O)C(C)C
InChI
InChI=1S/C20H32N5O6PS2/c1-14(2)19(26)33-9-7-30-32(28,31-8-10-34-20(27)15(3)4)13-29-6-5-25-12-24-16-17(21)22-11-23-18(16)25/h11-12,14-15H,5-10,13H2,1-4H3,(H2,21,22,23)
InChIKey
AKENKVHDBPHFLJ-UHFFFAOYSA-N
Compound name
S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.15314 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.16042 215.0
[M+Na]+ 556.14236 217.5
[M-H]- 532.14586 212.0
[M+NH4]+ 551.18696 218.4
[M+K]+ 572.11630 215.1
[M+H-H2O]+ 516.15040 204.4
[M+HCOO]- 578.15134 224.6
[M+CH3COO]- 592.16699 244.4
[M+Na-2H]- 554.12781 210.5
[M]+ 533.15259 226.6
[M]- 533.15369 226.6
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.