CID 464178

Bis(ph-sate)pmea

Structural Information

Molecular Formula
C26H28N5O6PS2
SMILES
C1=CC=C(C=C1)C(=O)SCCOP(=O)(COCCN2C=NC3=C(N=CN=C32)N)OCCSC(=O)C4=CC=CC=C4
InChI
InChI=1S/C26H28N5O6PS2/c27-23-22-24(29-17-28-23)31(18-30-22)11-12-35-19-38(34,36-13-15-39-25(32)20-7-3-1-4-8-20)37-14-16-40-26(33)21-9-5-2-6-10-21/h1-10,17-18H,11-16,19H2,(H2,27,28,29)
InChIKey
GBUKROKKIFVEFU-UHFFFAOYSA-N
Compound name
S-[2-[2-(6-aminopurin-9-yl)ethoxymethyl-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.1219 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.12918 226.6
[M+Na]+ 624.11112 229.7
[M-H]- 600.11462 229.7
[M+NH4]+ 619.15572 226.3
[M+K]+ 640.08506 224.7
[M+H-H2O]+ 584.11916 213.8
[M+HCOO]- 646.12010 239.2
[M+CH3COO]- 660.13575 251.9
[M+Na-2H]- 622.09657 226.1
[M]+ 601.12135 235.3
[M]- 601.12245 235.3
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.