CID 53477923

Cdp-dg(18:0/18:1(11z))

Structural Information

Molecular Formula
C48H87N3O15P2
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)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C48H87N3O15P2/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/h14,16,35-36,40-41,45-47,54-55H,3-13,15,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b16-14-/t40-,41-,45+,46?,47-/m1/s1
InChIKey
FBSLHTWQFOZAGL-DNLPIHBOSA-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-[(Z)-octadec-11-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1007.5612 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.5685 315.4
[M+Na]+ 1030.5504 318.8
[M-H]- 1006.5539 315.2
[M+NH4]+ 1025.5950 324.3
[M+K]+ 1046.5244 316.0
[M+H-H2O]+ 990.55846 299.1
[M+HCOO]- 1052.5594 322.8
[M+CH3COO]- 1066.5751 325.6
[M+Na-2H]- 1028.5359 317.1
[M]+ 1007.5607 319.4
[M]- 1007.5617 319.4
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.