CID 131822865

Cdp-dg(i-15:0/a-21:0)

Structural Information

Molecular Formula
C48H89N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(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/C48H89N3O15P2/c1-5-39(4)30-26-22-18-14-10-8-6-7-9-11-15-20-24-28-32-44(53)64-40(35-61-43(52)31-27-23-19-16-12-13-17-21-25-29-38(2)3)36-62-67(57,58)66-68(59,60)63-37-41-45(54)46(55)47(65-41)51-34-33-42(49)50-48(51)56/h33-34,38-41,45-47,54-55H,5-32,35-37H2,1-4H3,(H,57,58)(H,59,60)(H2,49,50,56)/t39?,40-,41-,45+,46?,47-/m1/s1
InChIKey
AFELHIJHDXYASY-DJYRTNJZSA-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-(13-methyltetradecanoyloxy)propan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1009.5769 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.5842 314.5
[M+Na]+ 1032.5661 318.6
[M+NH4]+ 1027.6107 314.8
[M+K]+ 1048.5401 312.1
[M-H]- 1008.5696 305.8
[M+Na-2H]- 1030.5516 321.5
[M]+ 1009.5764 309.2
[M]- 1009.5774 309.2
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.