CID 131822991

Cdp-dg(i-22:0/a-25:0)

Structural Information

Molecular Formula
C59H111N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(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/C59H111N3O15P2/c1-5-50(4)41-37-33-29-25-21-17-13-8-6-7-9-15-19-23-27-31-35-39-43-55(64)75-51(46-72-54(63)42-38-34-30-26-22-18-14-11-10-12-16-20-24-28-32-36-40-49(2)3)47-73-78(68,69)77-79(70,71)74-48-52-56(65)57(66)58(76-52)62-45-44-53(60)61-59(62)67/h44-45,49-52,56-58,65-66H,5-43,46-48H2,1-4H3,(H,68,69)(H,70,71)(H2,60,61,67)/t50?,51-,52-,56+,57?,58-/m1/s1
InChIKey
OHUGTPHEWRGUJC-JWLPTYFCSA-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-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1163.749 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1164.7563 348.9
[M+Na]+ 1186.7382 350.9
[M-H]- 1162.7417 346.6
[M+NH4]+ 1181.7828 360.4
[M+K]+ 1202.7122 353.9
[M+H-H2O]+ 1146.7463 332.8
[M+HCOO]- 1208.7472 346.3
[M+CH3COO]- 1222.7629 352.1
[M+Na-2H]- 1184.7237 351.7
[M]+ 1163.7485 357.6
[M]- 1163.7495 357.6
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.