CID 53477917

Cdp-dg(16:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C48H81N3O15P2
SMILES
CCCCCCCCCCCCCCCC(=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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(53)64-40(37-61-43(52)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)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/h11,13,17-18,20,22,26,28,35-36,40-41,45-47,54-55H,3-10,12,14-16,19,21,23-25,27,29-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b13-11-,18-17-,22-20-,28-26-/t40-,41-,45+,46?,47-/m1/s1
InChIKey
GMBXECXXNMMIAN-HUOFUYQBSA-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-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

1001.5143 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.5216 309.9
[M+Na]+ 1024.5035 315.1
[M-H]- 1000.5070 312.2
[M+NH4]+ 1019.5481 319.7
[M+K]+ 1040.4775 310.9
[M+H-H2O]+ 984.51156 293.8
[M+HCOO]- 1046.5125 319.8
[M+CH3COO]- 1060.5282 323.0
[M+Na-2H]- 1022.4890 311.2
[M]+ 1001.5138 313.3
[M]- 1001.5148 313.3
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.