CID 131822714

Cdp-dg(18:2(9z,11z)/i-18:0)

Structural Information

Molecular Formula
C48H85N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=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)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C48H85N3O15P2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-43(52)61-36-40(64-44(53)33-30-27-24-21-18-15-14-16-19-22-25-28-31-39(2)3)37-62-67(57,58)66-68(59,60)63-38-41-45(54)46(55)47(65-41)51-35-34-42(49)50-48(51)56/h9-12,34-35,39-41,45-47,54-55H,4-8,13-33,36-38H2,1-3H3,(H,57,58)(H,59,60)(H2,49,50,56)/b10-9-,12-11-/t40-,41-,45+,46?,47-/m1/s1
InChIKey
MTUUUJTZXFRFKE-VKDWSAOJSA-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-(16-methylheptadecanoyloxy)propyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1005.5456 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.5529 305.2
[M+Na]+ 1028.5348 306.5
[M+NH4]+ 1023.5794 310.9
[M+K]+ 1044.5088 309.2
[M-H]- 1004.5383 303.0
[M+Na-2H]- 1026.5203 317.6
[M]+ 1005.5451 306.2
[M]- 1005.5461 306.2
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.