CID 5274216

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

Structural Information

Molecular Formula
C25H25N4O12PS
SMILES
CS(=O)(=O)C1=CC=C(C=C1)OP(=O)(OC[C@@H]2C=C[C@@H](O2)N3C=CC(=O)NC3=O)OC[C@@H]4C=C[C@@H](O4)N5C=CC(=O)NC5=O
InChI
InChI=1S/C25H25N4O12PS/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/h2-13,17-18,22-23H,14-15H2,1H3,(H,26,30,32)(H,27,31,33)/t17-,18-,22+,23+/m0/s1
InChIKey
YOGNEMOETCCSOG-ZRGHVXQMSA-N
Compound name
bis[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] (4-methylsulfonylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.0927 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.09998 229.2
[M+Na]+ 659.08192 233.4
[M-H]- 635.08542 239.6
[M+NH4]+ 654.12652 223.6
[M+K]+ 675.05586 234.7
[M+H-H2O]+ 619.08996 218.1
[M+HCOO]- 681.09090 242.4
[M+CH3COO]- 695.10655 253.4
[M+Na-2H]- 657.06737 227.5
[M]+ 636.09215 236.4
[M]- 636.09325 236.4
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.