CID 135524658

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

Structural Information

Molecular Formula
C27H25N8O10PS
SMILES
CS(=O)(=O)C1=CC=C(C=C1)OP(=O)(OC[C@@H]2C=C[C@@H](O2)N3C=NC4=C3N=CNC4=O)OC[C@@H]5C=C[C@@H](O5)N6C=NC7=C6N=CNC7=O
InChI
InChI=1S/C27H25N8O10PS/c1-47(39,40)19-6-2-16(3-7-19)45-46(38,41-10-17-4-8-20(43-17)34-14-32-22-24(34)28-12-30-26(22)36)42-11-18-5-9-21(44-18)35-15-33-23-25(35)29-13-31-27(23)37/h2-9,12-15,17-18,20-21H,10-11H2,1H3,(H,28,30,36)(H,29,31,37)/t17-,18-,20+,21+/m0/s1
InChIKey
DSGKHEGDISYTAU-FMWKFLBASA-N
Compound name
(4-methylsulfonylphenyl) bis[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.1152 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.12248 210.0
[M+Na]+ 707.10442 220.4
[M-H]- 683.10792 203.6
[M+NH4]+ 702.14902 211.9
[M+K]+ 723.07836 214.1
[M+H-H2O]+ 667.11246 194.9
[M+HCOO]- 729.11340 213.9
[M+CH3COO]- 743.12905 218.1
[M+Na-2H]- 705.08987 192.4
[M]+ 684.11465 223.1
[M]- 684.11575 223.1
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.