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 339.6
[M+Na]+ 1186.7382 339.0
[M+NH4]+ 1181.7828 345.6
[M+K]+ 1202.7122 344.2
[M-H]- 1162.7417 333.5
[M+Na-2H]- 1184.7237 356.1
[M]+ 1163.7485 339.6
[M]- 1163.7495 339.6
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.