CID 464175

Bis(me-sate)pmea

Structural Information

Molecular Formula
C16H24N5O6PS2
SMILES
CC(=O)SCCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCCSC(=O)C
InChI
InChI=1S/C16H24N5O6PS2/c1-12(22)29-7-5-26-28(24,27-6-8-30-13(2)23)11-25-4-3-21-10-20-14-15(17)18-9-19-16(14)21/h9-10H,3-8,11H2,1-2H3,(H2,17,18,19)
InChIKey
JSPXRSZVONDYOZ-UHFFFAOYSA-N
Compound name
S-[2-[2-acetylsulfanylethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxyethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.09058 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.09786 199.3
[M+Na]+ 500.07980 204.4
[M-H]- 476.08330 196.7
[M+NH4]+ 495.12440 205.1
[M+K]+ 516.05374 201.3
[M+H-H2O]+ 460.08784 188.8
[M+HCOO]- 522.08878 212.2
[M+CH3COO]- 536.10443 231.7
[M+Na-2H]- 498.06525 197.6
[M]+ 477.09003 210.6
[M]- 477.09113 210.6
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

No patent data available for this compound.