CID 53477922

Cdp-dg(18:0/18:0)

Structural Information

Molecular Formula
C48H89N3O15P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/t40-,41-,45+,46?,47-/m1/s1
InChIKey
PDCWLWQTNQCGRI-KTSAPKHVSA-N
Compound name
[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5
Patents

1009.5769 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.5842 317.4
[M+Na]+ 1032.5661 320.3
[M-H]- 1008.5696 316.4
[M+NH4]+ 1027.6107 326.0
[M+K]+ 1048.5401 317.9
[M+H-H2O]+ 992.57416 301.0
[M+HCOO]- 1054.5751 323.9
[M+CH3COO]- 1068.5908 326.5
[M+Na-2H]- 1030.5516 319.1
[M]+ 1009.5764 321.6
[M]- 1009.5774 321.6
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.