CID 131822956

Cdp-dg(i-20:0/a-25:0)

Structural Information

Molecular Formula
C57H107N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C57H107N3O15P2/c1-5-48(4)39-35-31-27-23-19-15-10-8-6-7-9-11-17-21-25-29-33-37-41-53(62)73-49(44-70-52(61)40-36-32-28-24-20-16-13-12-14-18-22-26-30-34-38-47(2)3)45-71-76(66,67)75-77(68,69)72-46-50-54(63)55(64)56(74-50)60-43-42-51(58)59-57(60)65/h42-43,47-50,54-56,63-64H,5-41,44-46H2,1-4H3,(H,66,67)(H,68,69)(H2,58,59,65)/t48?,49-,50-,54+,55?,56-/m1/s1
InChIKey
VZQKFXSIHQQOIM-QIAJSQKCSA-N
Compound name
[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1135.7178 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1136.7251 343.3
[M+Na]+ 1158.7070 345.6
[M-H]- 1134.7105 341.8
[M+NH4]+ 1153.7516 354.8
[M+K]+ 1174.6810 347.9
[M+H-H2O]+ 1118.7151 327.4
[M+HCOO]- 1180.7160 341.5
[M+CH3COO]- 1194.7317 347.8
[M+Na-2H]- 1156.6925 345.7
[M]+ 1135.7173 351.4
[M]- 1135.7183 351.4
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.