CID 15955865

Ddtp4ddt

Structural Information

Molecular Formula
C20H30N4O19P4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3CC[C@@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C20H30N4O19P4/c1-11-7-23(19(27)21-17(11)25)15-5-3-13(39-15)9-37-44(29,30)41-46(33,34)43-47(35,36)42-45(31,32)38-10-14-4-6-16(40-14)24-8-12(2)18(26)22-20(24)28/h7-8,13-16H,3-6,9-10H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,21,25,27)(H,22,26,28)/t13-,14-,15+,16+/m0/s1
InChIKey
CXKXXKHMBFEWLQ-CAOSSQGBSA-N
Compound name
[hydroxy-[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl] [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

754.0455 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.05278 227.4
[M+Na]+ 777.03472 232.5
[M-H]- 753.03822 226.8
[M+NH4]+ 772.07932 227.7
[M+K]+ 793.00866 225.4
[M+H-H2O]+ 737.04276 214.8
[M+HCOO]- 799.04370 229.9
[M+CH3COO]- 813.05935 234.0
[M+Na-2H]- 775.02017 221.9
[M]+ 754.04495 213.8
[M]- 754.04605 213.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.