CID 5274217

Bis[[(2s,5r)-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl] (4-methylsulfonylphenyl) phosphate

Structural Information

Molecular Formula
C25H29N4O12PS
SMILES
CS(=O)(=O)C1=CC=C(C=C1)OP(=O)(OC[C@@H]2CC[C@@H](O2)N3C=CC(=O)NC3=O)OC[C@@H]4CC[C@@H](O4)N5C=CC(=O)NC5=O
InChI
InChI=1S/C25H29N4O12PS/c1-43(35,36)19-6-2-16(3-7-19)41-42(34,37-14-17-4-8-22(39-17)28-12-10-20(30)26-24(28)32)38-15-18-5-9-23(40-18)29-13-11-21(31)27-25(29)33/h2-3,6-7,10-13,17-18,22-23H,4-5,8-9,14-15H2,1H3,(H,26,30,32)(H,27,31,33)/t17-,18-,22+,23+/m0/s1
InChIKey
OYVKPNGIPRZUEV-ZRGHVXQMSA-N
Compound name
bis[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (4-methylsulfonylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.124 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.13128 229.0
[M+Na]+ 663.11322 231.5
[M-H]- 639.11672 238.5
[M+NH4]+ 658.15782 223.2
[M+K]+ 679.08716 233.0
[M+H-H2O]+ 623.12126 218.3
[M+HCOO]- 685.12220 239.7
[M+CH3COO]- 699.13785 254.3
[M+Na-2H]- 661.09867 226.2
[M]+ 640.12345 234.0
[M]- 640.12455 234.0
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.