CID 135524660

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

Structural Information

Molecular Formula
C27H29N8O10PS
SMILES
CS(=O)(=O)C1=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/C27H29N8O10PS/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/h2-3,6-7,12-15,17-18,20-21H,4-5,8-11H2,1H3,(H,28,30,36)(H,29,31,37)/t17-,18-,20+,21+/m0/s1
InChIKey
TWQWUMNOCACGRZ-FMWKFLBASA-N
Compound name
(4-methylsulfonylphenyl) 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

688.1465 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.15378 212.1
[M+Na]+ 711.13572 221.4
[M-H]- 687.13922 204.8
[M+NH4]+ 706.18032 213.3
[M+K]+ 727.10966 216.0
[M+H-H2O]+ 671.14376 196.9
[M+HCOO]- 733.14470 215.3
[M+CH3COO]- 747.16035 219.5
[M+Na-2H]- 709.12117 194.5
[M]+ 688.14595 222.3
[M]- 688.14705 222.3
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.