CID 135524659

(4-methylsulfanylphenyl) bis[[(2s,5r)-5-(6-oxo-1h-purin-9-yl)tetrahydrofuran-2-yl]methyl] phosphate

Structural Information

Molecular Formula
C27H29N8O8PS
SMILES
CSC1=CC=C(C=C1)OP(=O)(OC[C@@H]2CC[C@@H](O2)N3C=NC4=C3N=CNC4=O)OC[C@@H]5CC[C@@H](O5)N6C=NC7=C6N=CNC7=O
InChI
InChI=1S/C27H29N8O8PS/c1-45-19-6-2-16(3-7-19)43-44(38,39-10-17-4-8-20(41-17)34-14-32-22-24(34)28-12-30-26(22)36)40-11-18-5-9-21(42-18)35-15-33-23-25(35)29-13-31-27(23)37/h2-3,6-7,12-15,17-18,20-21H,4-5,8-11H2,1H3,(H,28,30,36)(H,29,31,37)/t17-,18-,20+,21+/m0/s1
InChIKey
RZNCPRHFKAVEPU-FMWKFLBASA-N
Compound name
(4-methylsulfanylphenyl) bis[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.1567 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.16398 224.8
[M+Na]+ 679.14592 230.2
[M-H]- 655.14942 234.6
[M+NH4]+ 674.19052 220.4
[M+K]+ 695.11986 230.8
[M+H-H2O]+ 639.15396 216.8
[M+HCOO]- 701.15490 234.1
[M+CH3COO]- 715.17055 229.6
[M+Na-2H]- 677.13137 215.4
[M]+ 656.15615 231.8
[M]- 656.15725 231.8
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.